N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide

C10H7BrN4O4 — CID 79767470

IUPACN'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
SMILESN#CCNC(=O)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7BrN4O4/c11-7-2-1-6(5-8(7)15(18)19)14-10(17)9(16)13-4-3-12/h1-2,5H,4H2,(H,13,16)(H,14,17)
InChIKeyLQYGEDQDLAILCB-UHFFFAOYSA-N
MW327.09 g/mol
LogP0.94
Rot. Bonds3

About N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide

N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide (PubChem CID 79767470) has the molecular formula C10H7BrN4O4 and a molecular weight of 327.09 g/mol. Its IUPAC name is N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide.

Molecular Properties

Compound NameN'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
PubChem CID79767470
Molecular FormulaC10H7BrN4O4
Molecular Weight327.09 g/mol
Exact Mass325.97
IUPAC NameN'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide
SMILESN#CCNC(=O)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H7BrN4O4/c11-7-2-1-6(5-8(7)15(18)19)14-10(17)9(16)13-4-3-12/h1-2,5H,4H2,(H,13,16)(H,14,17)
InChIKeyLQYGEDQDLAILCB-UHFFFAOYSA-N
XLogP0.94
TPSA125.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.09
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide 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

methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
CID 107856913
N-(cyanomethyl)-N'-(3,4-dichlorophenyl)oxamide
CID 43315781
N-(4-bromo-3-nitrophenyl)-2-chloropropanamide
CID 79768319
N-(cyanomethyl)-N'-(3-fluoro-5-nitrophenyl)oxamide
CID 107335260
N-(4-bromo-3-nitrophenyl)-2-ethoxyacetamide
CID 79767714
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897
N-(cyanomethyl)-N'-(2,5-dibromophenyl)oxamide
CID 54955294
propan-2-yl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656691
N-(4-bromo-3-nitrophenyl)-2-methyl-2-(methylamino)propanamide
CID 79768002
6-(4-bromo-3-nitroanilino)-6-oxohexanoic acid
CID 79767512
4-bromo-3-nitro-N-prop-2-ynylaniline
CID 79767607

Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide?
The IUPAC name of N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide (CID 79767470) is N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide.
What is the SMILES notation for N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide?
The canonical SMILES for N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide is N#CCNC(=O)C(=O)Nc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide?
The InChIKey is LQYGEDQDLAILCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN4O4/c11-7-2-1-6(5-8(7)15(18)19)14-10(17)9(16)13-4-3-12/h1-2,5H,4H2,(H,13,16)(H,14,17).
What are the key properties of N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide?
N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide has a molecular weight of 327.09 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-nitrophenyl)-N-(cyanomethyl)oxamide is sourced from PubChem (CID 79767470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).