3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile

C9H5BrN2O3 — CID 99770288

IUPAC3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H5BrN2O3/c10-9-6(8(13)4-5-11)2-1-3-7(9)12(14)15/h1-3H,4H2
InChIKeyKEKNIEVOPDEDQL-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.45
Rot. Bonds3

About 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile

3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile (PubChem CID 99770288) has the molecular formula C9H5BrN2O3 and a molecular weight of 269.05 g/mol. Its IUPAC name is 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile
PubChem CID99770288
Molecular FormulaC9H5BrN2O3
Molecular Weight269.05 g/mol
Exact Mass267.95
IUPAC Name3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H5BrN2O3/c10-9-6(8(13)4-5-11)2-1-3-7(9)12(14)15/h1-3H,4H2
InChIKeyKEKNIEVOPDEDQL-UHFFFAOYSA-N
XLogP2.45
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.45
H-Bond Donors ≤ 50
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 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile 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

3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
2-bromo-3-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 113367081
3-(2-aminophenyl)-3-oxopropanenitrile
CID 15723623
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
2-bromo-N-methyl-3-nitro-N-pentylbenzamide
CID 113367089
2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 114048937
cyclopentyl 2-bromo-3-nitrobenzoate
CID 113367196
[2-(2-nitrophenyl)-2-oxoethyl] nitrate
CID 71676932
2-(2-nitrobenzoyl)propanedinitrile
CID 71441241
3-(4-bromonaphthalen-1-yl)-3-oxopropanenitrile
CID 11832579
3-bromo-2-cyano-4-nitrobenzoic acid
CID 131474377

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile?
The IUPAC name of 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile (CID 99770288) is 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile?
The canonical SMILES for 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile is N#CCC(=O)c1cccc([N+](=O)[O-])c1Br.
What is the InChIKey of 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile?
The InChIKey is KEKNIEVOPDEDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3/c10-9-6(8(13)4-5-11)2-1-3-7(9)12(14)15/h1-3H,4H2.
What are the key properties of 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile?
3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile has a molecular weight of 269.05 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-3-nitrophenyl)-3-oxopropanenitrile is sourced from PubChem (CID 99770288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).