2-(4-chloro-3-methylphenyl)propanedinitrile

C10H7ClN2 — CID 86665179

IUPAC2-(4-chloro-3-methylphenyl)propanedinitrile
SMILESCc1cc(C(C#N)C#N)ccc1Cl
InChIInChI=1S/C10H7ClN2/c1-7-4-8(2-3-10(7)11)9(5-12)6-13/h2-4,9H,1H3
InChIKeyXHOYSBWYMYHVOC-UHFFFAOYSA-N
MW190.63 g/mol
LogP2.78
Rot. Bonds1

About 2-(4-chloro-3-methylphenyl)propanedinitrile

2-(4-chloro-3-methylphenyl)propanedinitrile (PubChem CID 86665179) has the molecular formula C10H7ClN2 and a molecular weight of 190.63 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenyl)propanedinitrile.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenyl)propanedinitrile
PubChem CID86665179
Molecular FormulaC10H7ClN2
Molecular Weight190.63 g/mol
Exact Mass190.03
IUPAC Name2-(4-chloro-3-methylphenyl)propanedinitrile
SMILESCc1cc(C(C#N)C#N)ccc1Cl
InChIInChI=1S/C10H7ClN2/c1-7-4-8(2-3-10(7)11)9(5-12)6-13/h2-4,9H,1H3
InChIKeyXHOYSBWYMYHVOC-UHFFFAOYSA-N
XLogP2.78
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.63
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-2-(4-chloro-3-methylphenyl)acetonitrile
CID 130685286
1-chloro-2-methyl-4-pent-4-yn-2-ylbenzene
CID 83937359
2-(4-chloro-3-methylphenyl)propanal
CID 57241327
1-(4-chloro-3-methylphenyl)ethane-1,2-diamine
CID 55274034
2-chloro-2-(3-chloro-4-methylphenyl)acetonitrile
CID 106818229
1-(4-chloro-3-methylphenyl)propan-1-amine
CID 15594744
1-(4-chloro-3-methylphenyl)but-3-yn-1-ol
CID 115840154
(4-chloro-3-methylphenyl)-phenylmethanamine
CID 71247470
(1S)-2-amino-1-(4-chloro-3-methylphenyl)ethanol
CID 95944344
1-amino-1-(4-chloro-3-methylphenyl)propan-2-one
CID 55273275
1-chloro-4-(diethoxymethyl)-2-methylbenzene
CID 146004660
1-chloro-2-methyl-4-propan-2-ylbenzene;2-chloro-4-propan-2-yl-1-(trifluoromethyl)benzene
CID 164997099

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenyl)propanedinitrile?
The IUPAC name of 2-(4-chloro-3-methylphenyl)propanedinitrile (CID 86665179) is 2-(4-chloro-3-methylphenyl)propanedinitrile.
What is the SMILES notation for 2-(4-chloro-3-methylphenyl)propanedinitrile?
The canonical SMILES for 2-(4-chloro-3-methylphenyl)propanedinitrile is Cc1cc(C(C#N)C#N)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenyl)propanedinitrile?
The InChIKey is XHOYSBWYMYHVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2/c1-7-4-8(2-3-10(7)11)9(5-12)6-13/h2-4,9H,1H3.
What are the key properties of 2-(4-chloro-3-methylphenyl)propanedinitrile?
2-(4-chloro-3-methylphenyl)propanedinitrile has a molecular weight of 190.63 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenyl)propanedinitrile is sourced from PubChem (CID 86665179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).