2,3-dichloro-4-methylbenzonitrile

C8H5Cl2N — CID 67913436

IUPAC2,3-dichloro-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl2N/c1-5-2-3-6(4-11)8(10)7(5)9/h2-3H,1H3
InChIKeyVUZFLNMEQPMYHJ-UHFFFAOYSA-N
MW186.04 g/mol
LogP3.17
Rot. Bonds

About 2,3-dichloro-4-methylbenzonitrile

2,3-dichloro-4-methylbenzonitrile (PubChem CID 67913436) has the molecular formula C8H5Cl2N and a molecular weight of 186.04 g/mol. Its IUPAC name is 2,3-dichloro-4-methylbenzonitrile.

Molecular Properties

Compound Name2,3-dichloro-4-methylbenzonitrile
PubChem CID67913436
Molecular FormulaC8H5Cl2N
Molecular Weight186.04 g/mol
Exact Mass184.98
IUPAC Name2,3-dichloro-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl2N/c1-5-2-3-6(4-11)8(10)7(5)9/h2-3H,1H3
InChIKeyVUZFLNMEQPMYHJ-UHFFFAOYSA-N
XLogP3.17
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.04
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
2,3-dichloro-4-sulfanylbenzonitrile
CID 91874129
ethyl 2,3-dichloro-4-cyanobenzoate
CID 134651473
2,4-dichloro-3-propan-2-ylbenzonitrile
CID 146551409
2,3-dichloro-4-nitrobenzonitrile
CID 18980576
2,3-dichloro-4-cyanobenzoic acid
CID 123228484
4-bromo-2-(2,6-dichloro-3-methylanilino)benzonitrile
CID 114901264
3-chloro-4-methoxy-2-methylbenzonitrile
CID 163388900
5-(3,4-dimethylphenyl)-2-methylbenzonitrile
CID 138665963
3-fluoro-2-hydroxy-4-methylbenzonitrile
CID 117275995
ethane;7-methyl-2,3-dihydro-1H-indene-4-carbonitrile
CID 142588105
3-acetyl-2-chloro-4-hydroxybenzonitrile
CID 171008953

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-methylbenzonitrile?
The IUPAC name of 2,3-dichloro-4-methylbenzonitrile (CID 67913436) is 2,3-dichloro-4-methylbenzonitrile.
What is the SMILES notation for 2,3-dichloro-4-methylbenzonitrile?
The canonical SMILES for 2,3-dichloro-4-methylbenzonitrile is Cc1ccc(C#N)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-methylbenzonitrile?
The InChIKey is VUZFLNMEQPMYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2N/c1-5-2-3-6(4-11)8(10)7(5)9/h2-3H,1H3.
What are the key properties of 2,3-dichloro-4-methylbenzonitrile?
2,3-dichloro-4-methylbenzonitrile has a molecular weight of 186.04 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-methylbenzonitrile is sourced from PubChem (CID 67913436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).