2-(2-bromopropyl)-5-nitrobenzonitrile

C10H9BrN2O2 — CID 115501767

IUPAC2-(2-bromopropyl)-5-nitrobenzonitrile
SMILESCC(Br)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H9BrN2O2/c1-7(11)4-8-2-3-10(13(14)15)5-9(8)6-12/h2-3,5,7H,4H2,1H3
InChIKeyVEHLQOOROFIWPJ-UHFFFAOYSA-N
MW269.10 g/mol
LogP2.79
Rot. Bonds3

About 2-(2-bromopropyl)-5-nitrobenzonitrile

2-(2-bromopropyl)-5-nitrobenzonitrile (PubChem CID 115501767) has the molecular formula C10H9BrN2O2 and a molecular weight of 269.10 g/mol. Its IUPAC name is 2-(2-bromopropyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-bromopropyl)-5-nitrobenzonitrile
PubChem CID115501767
Molecular FormulaC10H9BrN2O2
Molecular Weight269.10 g/mol
Exact Mass267.98
IUPAC Name2-(2-bromopropyl)-5-nitrobenzonitrile
SMILESCC(Br)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C10H9BrN2O2/c1-7(11)4-8-2-3-10(13(14)15)5-9(8)6-12/h2-3,5,7H,4H2,1H3
InChIKeyVEHLQOOROFIWPJ-UHFFFAOYSA-N
XLogP2.79
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-bromopropyl)-5-nitrobenzonitrile 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-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
CID 115501754
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
1-(2-bromopropyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63203046
2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
CID 115501698
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-cyano-4-nitrophenolate
CID 15373227
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
CID 115501705

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromopropyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-bromopropyl)-5-nitrobenzonitrile (CID 115501767) is 2-(2-bromopropyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-bromopropyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-bromopropyl)-5-nitrobenzonitrile is CC(Br)Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-bromopropyl)-5-nitrobenzonitrile?
The InChIKey is VEHLQOOROFIWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O2/c1-7(11)4-8-2-3-10(13(14)15)5-9(8)6-12/h2-3,5,7H,4H2,1H3.
What are the key properties of 2-(2-bromopropyl)-5-nitrobenzonitrile?
2-(2-bromopropyl)-5-nitrobenzonitrile has a molecular weight of 269.10 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromopropyl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).