2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile

C9H7ClN2O2 — CID 130526608

IUPAC2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1CC#N
InChIInChI=1S/C9H7ClN2O2/c1-6-7(4-5-11)9(12(13)14)3-2-8(6)10/h2-3H,4H2,1H3
InChIKeyWMICCNHHKVLLDL-UHFFFAOYSA-N
MW210.62 g/mol
LogP2.62
Rot. Bonds2

About 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile

2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile (PubChem CID 130526608) has the molecular formula C9H7ClN2O2 and a molecular weight of 210.62 g/mol. Its IUPAC name is 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
PubChem CID130526608
Molecular FormulaC9H7ClN2O2
Molecular Weight210.62 g/mol
Exact Mass210.02
IUPAC Name2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
SMILESCc1c(Cl)ccc([N+](=O)[O-])c1CC#N
InChIInChI=1S/C9H7ClN2O2/c1-6-7(4-5-11)9(12(13)14)3-2-8(6)10/h2-3H,4H2,1H3
InChIKeyWMICCNHHKVLLDL-UHFFFAOYSA-N
XLogP2.62
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 52.62
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-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
CID 21396339
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
CID 172609382
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
1-chloro-2-methyl-3-nitrobenzene
CID 6740
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
1-chloro-2-methyl-3-methylsulfanyl-4-nitrobenzene
CID 91881182
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517
3-chloro-2-methyl-4-nitrobenzonitrile
CID 130952472

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile (CID 130526608) is 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile is Cc1c(Cl)ccc([N+](=O)[O-])c1CC#N.
What is the InChIKey of 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile?
The InChIKey is WMICCNHHKVLLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2/c1-6-7(4-5-11)9(12(13)14)3-2-8(6)10/h2-3H,4H2,1H3.
What are the key properties of 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile?
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile has a molecular weight of 210.62 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile is sourced from PubChem (CID 130526608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).