2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile

C8H5BrN2O3 — CID 171007184

IUPAC2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
SMILESN#CCc1ccc(O)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O3/c9-7-6(12)2-1-5(3-4-10)8(7)11(13)14/h1-2,12H,3H2
InChIKeyHWSXLCUOLXFXNA-UHFFFAOYSA-N
MW257.04 g/mol
LogP2.13
Rot. Bonds2

About 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile

2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile (PubChem CID 171007184) has the molecular formula C8H5BrN2O3 and a molecular weight of 257.04 g/mol. Its IUPAC name is 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
PubChem CID171007184
Molecular FormulaC8H5BrN2O3
Molecular Weight257.04 g/mol
Exact Mass255.95
IUPAC Name2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile
SMILESN#CCc1ccc(O)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C8H5BrN2O3/c9-7-6(12)2-1-5(3-4-10)8(7)11(13)14/h1-2,12H,3H2
InChIKeyHWSXLCUOLXFXNA-UHFFFAOYSA-N
XLogP2.13
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.04
LogP ≤ 52.13
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 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile 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

2-(3-bromo-2-fluoro-4-hydroxyphenyl)acetonitrile
CID 84793427
2-[5-bromo-6-(difluoromethyl)-4-nitro-3-pyridinyl]acetonitrile
CID 130069827
2-(4-nitro-1,3-benzothiazol-5-yl)acetonitrile
CID 63203402
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-(3-nitro-2-oxo-1H-pyridin-4-yl)acetonitrile
CID 130870239
2-(4-amino-2-fluoro-3-nitrophenyl)acetonitrile
CID 131333863
2-bromo-4-nitrobenzene-1,3-diol
CID 86810433
2-[2-bromo-4-hydroxy-3-(trifluoromethyl)phenyl]acetonitrile
CID 171007832
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
2-(2-nitro-6-oxo-1H-pyridin-3-yl)acetonitrile
CID 130784527
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
2-(2-aminoethyl)-4-nitrophenol;2-(bromomethyl)-4-nitrophenol;2-(2-hydroxy-5-nitrophenyl)acetonitrile
CID 160596456

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile (CID 171007184) is 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile is N#CCc1ccc(O)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile?
The InChIKey is HWSXLCUOLXFXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrN2O3/c9-7-6(12)2-1-5(3-4-10)8(7)11(13)14/h1-2,12H,3H2.
What are the key properties of 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile?
2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile has a molecular weight of 257.04 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-hydroxy-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 171007184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).