(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C12H13N3O4 — CID 40541667

IUPAC(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1c2cc([N+](=O)[O-])ccc2NC(=O)C[C@H]1C
InChIInChI=1S/C12H13N3O4/c1-7-5-12(17)13-10-4-3-9(15(18)19)6-11(10)14(7)8(2)16/h3-4,6-7H,5H2,1-2H3,(H,13,17)/t7-/m1/s1
InChIKeyKCNFKCGGUOHIJR-SSDOTTSWSA-N
MW263.25 g/mol
LogP1.68
Rot. Bonds1

About (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one

(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 40541667) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID40541667
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(=O)N1c2cc([N+](=O)[O-])ccc2NC(=O)C[C@H]1C
InChIInChI=1S/C12H13N3O4/c1-7-5-12(17)13-10-4-3-9(15(18)19)6-11(10)14(7)8(2)16/h3-4,6-7H,5H2,1-2H3,(H,13,17)/t7-/m1/s1
InChIKeyKCNFKCGGUOHIJR-SSDOTTSWSA-N
XLogP1.68
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 4670288
4-acetyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 121221418
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 7060373
(4R)-5-[2-(2-fluoro-4-nitrophenoxy)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 52619017
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 4-nitrobenzoate
CID 46805603
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
CID 42927668
6-methyl-4-[(2R)-2-methyl-5-nitro-2,3-dihydroindole-1-carbonyl]-1H-pyridin-2-one
CID 99584557
8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
6-nitro-1a,3-dihydro-1H-diazirino[1,3-a]quinoxalin-2-one
CID 163552280
[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl] 5-(4-nitrophenyl)furan-2-carboxylate
CID 43023233
furan-2-yl-(2-methyl-5-nitro-2,3-dihydroindol-1-yl)methanone
CID 56825589

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 40541667) is (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(=O)N1c2cc([N+](=O)[O-])ccc2NC(=O)C[C@H]1C.
What is the InChIKey of (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is KCNFKCGGUOHIJR-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-7-5-12(17)13-10-4-3-9(15(18)19)6-11(10)14(7)8(2)16/h3-4,6-7H,5H2,1-2H3,(H,13,17)/t7-/m1/s1.
What are the key properties of (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 263.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 40541667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).