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Home > Nitro Compounds > 120101-66-8
120101-66-8 | 2H-1,4-Benzoxazin-3(4H)-one, 7-nitro-4-(2-pyridinylmethyl)-
CAS No: 120101-66-8 Catalog No: AG000QBI MDL No:MFCD21603877
Product Description
Catalog Number:
AG000QBI
Chemical Name:
2H-1,4-Benzoxazin-3(4H)-one, 7-nitro-4-(2-pyridinylmethyl)-
CAS Number:
120101-66-8
Molecular Formula:
C14H11N3O4
Molecular Weight:
285.2548
MDL Number:
MFCD21603877
IUPAC Name:
7-nitro-4-(pyridin-2-ylmethyl)-1,4-benzoxazin-3-one
InChI:
InChI=1S/C14H11N3O4/c18-14-9-21-13-7-11(17(19)20)4-5-12(13)16(14)8-10-3-1-2-6-15-10/h1-7H,8-9H2
InChI Key:
BVXQKNPVJURLCC-UHFFFAOYSA-N
SMILES:
O=C1COc2c(N1Cc1ccccn1)ccc(c2)[N+](=O)[O-]
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.075g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
285.259g/mol
Monoisotopic Mass:
285.075g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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