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26281-66-3 | 1H-1,3-Diazepine-4-carboxylic acid, 4,5,6,7-tetrahydro-2-(nitroamino)-, 1-methylethyl ester, (+)- (9CI)
CAS No: 26281-66-3 Catalog No: AG002SKB MDL No:
Product Description
Catalog Number:
AG002SKB
Chemical Name:
1H-1,3-Diazepine-4-carboxylic acid, 4,5,6,7-tetrahydro-2-(nitroamino)-, 1-methylethyl ester, (+)- (9CI)
CAS Number:
26281-66-3
Molecular Formula:
C9H16N4O4
Molecular Weight:
244.2477
IUPAC Name:
propan-2-yl 2-nitramido-4,5,6,7-tetrahydro-1H-1,3-diazepine-7-carboxylate
InChI:
InChI=1S/C9H16N4O4/c1-6(2)17-8(14)7-4-3-5-10-9(11-7)12-13(15)16/h6-7H,3-5H2,1-2H3,(H2,10,11,12)
InChI Key:
PLVLCORAOVHTEX-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)NC1=NC(CCCN1)C(=O)OC(C)C
Properties
Complexity:
323
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
244.117g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
244.251g/mol
Monoisotopic Mass:
244.117g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.7
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