1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one

C12H12BrN3O4 — CID 4670288

IUPAC1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCC(=O)N1c2cc(Br)cc([N+](=O)[O-])c2NC(=O)CC1C
InChIInChI=1S/C12H12BrN3O4/c1-6-3-11(18)14-12-9(15(6)7(2)17)4-8(13)5-10(12)16(19)20/h4-6H,3H2,1-2H3,(H,14,18)
InChIKeyVMZGRPRIPYUBKQ-UHFFFAOYSA-N
MW342.15 g/mol
LogP2.44
Rot. Bonds1

About 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one

1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one (PubChem CID 4670288) has the molecular formula C12H12BrN3O4 and a molecular weight of 342.15 g/mol. Its IUPAC name is 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
PubChem CID4670288
Molecular FormulaC12H12BrN3O4
Molecular Weight342.15 g/mol
Exact Mass341.00
IUPAC Name1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one
SMILESCC(=O)N1c2cc(Br)cc([N+](=O)[O-])c2NC(=O)CC1C
InChIInChI=1S/C12H12BrN3O4/c1-6-3-11(18)14-12-9(15(6)7(2)17)4-8(13)5-10(12)16(19)20/h4-6H,3H2,1-2H3,(H,14,18)
InChIKeyVMZGRPRIPYUBKQ-UHFFFAOYSA-N
XLogP2.44
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.15
LogP ≤ 52.44
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'}

Analyze 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-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-bromo-2-methyl-6-nitro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-1-carbaldehyde
CID 4291842
(4R)-5-acetyl-4-methyl-7-nitro-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 40541667
3-amino-6-bromo-8-nitro-3,4-dihydro-1H-quinolin-2-one;N-(6-bromo-8-nitro-2-oxo-3,4-dihydro-1H-quinolin-3-yl)acetamide;ethanol;hydrochloride
CID 158461926
(4S)-4-methyl-5-[2-(4-methyl-2-nitrophenoxy)acetyl]-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8563672
N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 42927651
1-[(2R,3S)-4-acetyl-2,3-dimethyl-6-nitro-2,3-dihydroquinoxalin-1-yl]ethanone
CID 7352928
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668029
3-(7-bromo-2-methyl-5-nitro-4-oxoquinazolin-3-yl)piperidine-2,6-dione
CID 146338228
6-(4-acetylpiperazin-1-yl)-7-nitro-3,4-dihydro-1H-quinolin-2-one
CID 10947089
4-(4-acetyl-2-nitrophenyl)-3-methylpiperazine-2,6-dione
CID 66063313
(3aR,4R,7S,7aR)-2-(4-bromo-2-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98197741
1-(2,5-dimethyl-2,3-dihydroindol-1-yl)ethanone
CID 170151207

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The IUPAC name of 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one (CID 4670288) is 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one is CC(=O)N1c2cc(Br)cc([N+](=O)[O-])c2NC(=O)CC1C.
What is the InChIKey of 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
The InChIKey is VMZGRPRIPYUBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O4/c1-6-3-11(18)14-12-9(15(6)7(2)17)4-8(13)5-10(12)16(19)20/h4-6H,3H2,1-2H3,(H,14,18).
What are the key properties of 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one?
1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one has a molecular weight of 342.15 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-8-bromo-2-methyl-6-nitro-3,5-dihydro-2H-1,5-benzodiazepin-4-one is sourced from PubChem (CID 4670288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).