2-(4-methyl-2-nitrophenyl)acetonitrile

C9H8N2O2 — CID 24729525

IUPAC2-(4-methyl-2-nitrophenyl)acetonitrile
SMILESCc1ccc(CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O2/c1-7-2-3-8(4-5-10)9(6-7)11(12)13/h2-3,6H,4H2,1H3
InChIKeySLJQHELLPYYDQM-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.97
Rot. Bonds2

About 2-(4-methyl-2-nitrophenyl)acetonitrile

2-(4-methyl-2-nitrophenyl)acetonitrile (PubChem CID 24729525) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenyl)acetonitrile
PubChem CID24729525
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name2-(4-methyl-2-nitrophenyl)acetonitrile
SMILESCc1ccc(CC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8N2O2/c1-7-2-3-8(4-5-10)9(6-7)11(12)13/h2-3,6H,4H2,1H3
InChIKeySLJQHELLPYYDQM-UHFFFAOYSA-N
XLogP1.97
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.97
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-(2,4-dinitrophenyl)acetonitrile
CID 5129344
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
CID 89213889
CID 89213889
ethyl 4-(cyanomethyl)-3-nitrobenzoate
CID 75412606
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)methanamine
CID 174777427
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(4,5-dihydroxy-2-nitrophenyl)acetonitrile
CID 10921393
2-[5-(aminomethyl)-2-nitrophenyl]acetonitrile
CID 82504784
4-methyl-1-(3-methylbut-2-enyl)-2-nitrobenzene
CID 11264197
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
1,4-dimethyl-2-nitrobenzene
CID 20849377

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenyl)acetonitrile?
The IUPAC name of 2-(4-methyl-2-nitrophenyl)acetonitrile (CID 24729525) is 2-(4-methyl-2-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-2-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(4-methyl-2-nitrophenyl)acetonitrile is Cc1ccc(CC#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenyl)acetonitrile?
The InChIKey is SLJQHELLPYYDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c1-7-2-3-8(4-5-10)9(6-7)11(12)13/h2-3,6H,4H2,1H3.
What are the key properties of 2-(4-methyl-2-nitrophenyl)acetonitrile?
2-(4-methyl-2-nitrophenyl)acetonitrile has a molecular weight of 176.17 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenyl)acetonitrile is sourced from PubChem (CID 24729525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).