2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile

C9H7BrN2O2 — CID 118816114

IUPAC2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
SMILESCc1cc(CC#N)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H7BrN2O2/c1-6-4-7(2-3-11)5-8(9(6)10)12(13)14/h4-5H,2H2,1H3
InChIKeyIGDDRHLZOZOLQA-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.73
Rot. Bonds2

About 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile

2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile (PubChem CID 118816114) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
PubChem CID118816114
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Name2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
SMILESCc1cc(CC#N)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C9H7BrN2O2/c1-6-4-7(2-3-11)5-8(9(6)10)12(13)14/h4-5H,2H2,1H3
InChIKeyIGDDRHLZOZOLQA-UHFFFAOYSA-N
XLogP2.73
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(4-bromo-3-fluoro-5-methylphenyl)acetonitrile
CID 171007705
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120
4-(cyanomethyl)-2-methoxy-6-nitrobenzonitrile
CID 171031434
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
CID 171008246
2-(4-hydroxy-3-methoxy-5-nitrophenyl)acetonitrile
CID 116987650
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
CID 172609382
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile (CID 118816114) is 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile is Cc1cc(CC#N)cc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile?
The InChIKey is IGDDRHLZOZOLQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-6-4-7(2-3-11)5-8(9(6)10)12(13)14/h4-5H,2H2,1H3.
What are the key properties of 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile?
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile has a molecular weight of 255.07 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile is sourced from PubChem (CID 118816114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).