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Home > Nitro Compounds > 860611-72-9
860611-72-9 | 2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CAS No: 860611-72-9 Catalog No: AG00IN9V MDL No:MFCD04124166
Product Description
Catalog Number:
AG00IN9V
Chemical Name:
2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-3,4-dihydro-2H-1,4-benzoxazin-3-one
CAS Number:
860611-72-9
Molecular Formula:
C16H22N4O4
Molecular Weight:
334.3703
MDL Number:
MFCD04124166
IUPAC Name:
2-[2-(4-ethylpiperazin-1-yl)ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
InChI:
InChI=1S/C16H22N4O4/c1-2-18-7-9-19(10-8-18)6-5-14-16(21)17-13-4-3-12(20(22)23)11-15(13)24-14/h3-4,11,14H,2,5-10H2,1H3,(H,17,21)
InChI Key:
DPDKRTVUERIABE-UHFFFAOYSA-N
SMILES:
CCN1CCN(CC1)CCC1Oc2cc(ccc2NC1=O)[N+](=O)[O-]
Properties
Complexity:
462
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.164g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
334.376g/mol
Monoisotopic Mass:
334.164g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
90.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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