4-(4-methylbenzoyl)heptanedinitrile

C15H16N2O — CID 56927243

IUPAC4-(4-methylbenzoyl)heptanedinitrile
SMILESCc1ccc(C(=O)C(CCC#N)CCC#N)cc1
InChIInChI=1S/C15H16N2O/c1-12-6-8-14(9-7-12)15(18)13(4-2-10-16)5-3-11-17/h6-9,13H,2-5H2,1H3
InChIKeyPAZKVKFRHYSXLV-UHFFFAOYSA-N
MW240.31 g/mol
LogP3.40
Rot. Bonds6

About 4-(4-methylbenzoyl)heptanedinitrile

4-(4-methylbenzoyl)heptanedinitrile (PubChem CID 56927243) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 4-(4-methylbenzoyl)heptanedinitrile.

Molecular Properties

Compound Name4-(4-methylbenzoyl)heptanedinitrile
PubChem CID56927243
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name4-(4-methylbenzoyl)heptanedinitrile
SMILESCc1ccc(C(=O)C(CCC#N)CCC#N)cc1
InChIInChI=1S/C15H16N2O/c1-12-6-8-14(9-7-12)15(18)13(4-2-10-16)5-3-11-17/h6-9,13H,2-5H2,1H3
InChIKeyPAZKVKFRHYSXLV-UHFFFAOYSA-N
XLogP3.40
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

S-(2-cyanoethyl) 4-methylbenzenecarbothioate
CID 146534454
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
(5R)-5-hydroxy-5-(4-methylphenyl)pentanenitrile
CID 163146166
3-(4-methylbenzoyl)-5-(4-methylphenyl)-5-oxopentanoic acid
CID 154173226
CID 70455298
CID 70455298
N-[2-(2-cyanoethylamino)ethyl]-4-methylbenzamide
CID 54880736
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
Se-(cyanomethyl) 4-methylbenzenecarboselenoate
CID 150515491
2-[4-[1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]acetonitrile
CID 60624210
2-(ethylamino)-1-(4-methylphenyl)hexan-1-one
CID 165361446
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
acetonitrile;4-methylbenzoic acid
CID 174694292

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylbenzoyl)heptanedinitrile?
The IUPAC name of 4-(4-methylbenzoyl)heptanedinitrile (CID 56927243) is 4-(4-methylbenzoyl)heptanedinitrile.
What is the SMILES notation for 4-(4-methylbenzoyl)heptanedinitrile?
The canonical SMILES for 4-(4-methylbenzoyl)heptanedinitrile is Cc1ccc(C(=O)C(CCC#N)CCC#N)cc1.
What is the InChIKey of 4-(4-methylbenzoyl)heptanedinitrile?
The InChIKey is PAZKVKFRHYSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c1-12-6-8-14(9-7-12)15(18)13(4-2-10-16)5-3-11-17/h6-9,13H,2-5H2,1H3.
What are the key properties of 4-(4-methylbenzoyl)heptanedinitrile?
4-(4-methylbenzoyl)heptanedinitrile has a molecular weight of 240.31 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylbenzoyl)heptanedinitrile is sourced from PubChem (CID 56927243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).