3-chloro-2-methyl-4-nitrobenzonitrile

C8H5ClN2O2 — CID 130952472

IUPAC3-chloro-2-methyl-4-nitrobenzonitrile
SMILESCc1c(C#N)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5ClN2O2/c1-5-6(4-10)2-3-7(8(5)9)11(12)13/h2-3H,1H3
InChIKeyVNXBGOZPWGBOAM-UHFFFAOYSA-N
MW196.59 g/mol
LogP2.43
Rot. Bonds1

About 3-chloro-2-methyl-4-nitrobenzonitrile

3-chloro-2-methyl-4-nitrobenzonitrile (PubChem CID 130952472) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 3-chloro-2-methyl-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-chloro-2-methyl-4-nitrobenzonitrile
PubChem CID130952472
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name3-chloro-2-methyl-4-nitrobenzonitrile
SMILESCc1c(C#N)ccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C8H5ClN2O2/c1-5-6(4-10)2-3-7(8(5)9)11(12)13/h2-3H,1H3
InChIKeyVNXBGOZPWGBOAM-UHFFFAOYSA-N
XLogP2.43
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 52.43
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

2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2-chloro-6-cyano-3-nitrobenzoic acid
CID 131489315
3-chloro-1-fluoro-2-methyl-4-nitrobenzene
CID 13251509
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
5-chloro-4-methyl-8-nitronaphthalene-1-carbonitrile
CID 10014828
4-chloro-5-methyl-6-nitroquinoline-3-carbonitrile
CID 69257904
N-(3-chloro-2-methyl-4-nitrophenyl)formamide
CID 168654498
2-(hydroxymethyl)-3-methyl-4-nitrobenzonitrile
CID 170995800
(3-chloro-2-methyl-4-nitrophenyl)methanamine
CID 130938681
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-4-nitrobenzonitrile?
The IUPAC name of 3-chloro-2-methyl-4-nitrobenzonitrile (CID 130952472) is 3-chloro-2-methyl-4-nitrobenzonitrile.
What is the SMILES notation for 3-chloro-2-methyl-4-nitrobenzonitrile?
The canonical SMILES for 3-chloro-2-methyl-4-nitrobenzonitrile is Cc1c(C#N)ccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 3-chloro-2-methyl-4-nitrobenzonitrile?
The InChIKey is VNXBGOZPWGBOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c1-5-6(4-10)2-3-7(8(5)9)11(12)13/h2-3H,1H3.
What are the key properties of 3-chloro-2-methyl-4-nitrobenzonitrile?
3-chloro-2-methyl-4-nitrobenzonitrile has a molecular weight of 196.59 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-4-nitrobenzonitrile is sourced from PubChem (CID 130952472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).