5-chloro-4-methylbenzene-1,3-dicarbonitrile

C9H5ClN2 — CID 90227177

IUPAC5-chloro-4-methylbenzene-1,3-dicarbonitrile
SMILESCc1c(Cl)cc(C#N)cc1C#N
InChIInChI=1S/C9H5ClN2/c1-6-8(5-12)2-7(4-11)3-9(6)10/h2-3H,1H3
InChIKeyVNEDSAPUQVLBSY-UHFFFAOYSA-N
MW176.61 g/mol
LogP2.39
Rot. Bonds

About 5-chloro-4-methylbenzene-1,3-dicarbonitrile

5-chloro-4-methylbenzene-1,3-dicarbonitrile (PubChem CID 90227177) has the molecular formula C9H5ClN2 and a molecular weight of 176.61 g/mol. Its IUPAC name is 5-chloro-4-methylbenzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-chloro-4-methylbenzene-1,3-dicarbonitrile
PubChem CID90227177
Molecular FormulaC9H5ClN2
Molecular Weight176.61 g/mol
Exact Mass176.01
IUPAC Name5-chloro-4-methylbenzene-1,3-dicarbonitrile
SMILESCc1c(Cl)cc(C#N)cc1C#N
InChIInChI=1S/C9H5ClN2/c1-6-8(5-12)2-7(4-11)3-9(6)10/h2-3H,1H3
InChIKeyVNEDSAPUQVLBSY-UHFFFAOYSA-N
XLogP2.39
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.61
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-methyl-5-(methylamino)benzonitrile
CID 89376442
5-chloro-4-fluoro-2,3-dimethylbenzonitrile
CID 166921944
3-chloro-5-cyano-4-methylbenzenesulfonyl chloride
CID 130778089
3,5-dichloro-4-sulfanylbenzonitrile
CID 177238776
6-methylbenzene-1,2,4-tricarbonitrile
CID 101082761
5-chloro-2,3-dimethoxy-4-methylbenzonitrile
CID 117302233
2-sulfanylbenzene-1,3,5-tricarbonitrile
CID 14795337
2-bromobenzene-1,3,5-tricarbonitrile
CID 12575939
CID 164906500
CID 164906500
4-methylbenzene-1,3-dicarbonitrile
CID 10080505
3,4-dibromo-5-chlorobenzonitrile
CID 169336449
4,5,9,10-tetramethylpyrene-2,7-dicarbonitrile
CID 102098796

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methylbenzene-1,3-dicarbonitrile?
The IUPAC name of 5-chloro-4-methylbenzene-1,3-dicarbonitrile (CID 90227177) is 5-chloro-4-methylbenzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-chloro-4-methylbenzene-1,3-dicarbonitrile?
The canonical SMILES for 5-chloro-4-methylbenzene-1,3-dicarbonitrile is Cc1c(Cl)cc(C#N)cc1C#N.
What is the InChIKey of 5-chloro-4-methylbenzene-1,3-dicarbonitrile?
The InChIKey is VNEDSAPUQVLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2/c1-6-8(5-12)2-7(4-11)3-9(6)10/h2-3H,1H3.
What are the key properties of 5-chloro-4-methylbenzene-1,3-dicarbonitrile?
5-chloro-4-methylbenzene-1,3-dicarbonitrile has a molecular weight of 176.61 g/mol, XLogP of 2.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methylbenzene-1,3-dicarbonitrile is sourced from PubChem (CID 90227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).