(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

C10H11N3O3 — CID 7060373

IUPAC(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14)/t6-/m1/s1
InChIKeyKIXSJWROHBXXPD-ZCFIWIBFSA-N
MW221.22 g/mol
LogP1.74
Rot. Bonds1

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

(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 7060373) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID7060373
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1
InChIInChI=1S/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14)/t6-/m1/s1
InChIKeyKIXSJWROHBXXPD-ZCFIWIBFSA-N
XLogP1.74
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.74
H-Bond Donors ≤ 52
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'}

Analyze (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-nitro-1,3,4,6-tetrahydro-1,6-benzodiazocine-2,5-dione
CID 5252616
(4S)-1,4-dimethyl-7-nitro-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 7070787
7-ethyl-2-methyl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
CID 84620283
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828
4-acetyl-6-nitro-3,4-dihydro-1H-quinolin-2-one
CID 121221418
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667
4-methyl-7-nitro-1-propyl-4,5-dihydro-3H-1,5-benzodiazepin-2-one
CID 44613532
(3S)-3-methyl-7-nitro-3,4-dihydro-2H-isoquinolin-1-one
CID 10798306
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
8-nitro-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 4093214
4-methyl-8-nitro-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 67263833
4-(4-nitrophenyl)azetidin-2-one
CID 55255418

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 7060373) is (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is C[C@@H]1CC(=O)Nc2cc([N+](=O)[O-])ccc2N1.
What is the InChIKey of (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is KIXSJWROHBXXPD-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-6-4-10(14)12-9-5-7(13(15)16)2-3-8(9)11-6/h2-3,5-6,11H,4H2,1H3,(H,12,14)/t6-/m1/s1.
What are the key properties of (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
(2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 221.22 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-7-nitro-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 7060373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).