4-(7-chloroheptanoyl)benzonitrile

C14H16ClNO — CID 24726786

IUPAC4-(7-chloroheptanoyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CCCCCCCl)cc1
InChIInChI=1S/C14H16ClNO/c15-10-4-2-1-3-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,1-5,10H2
InChIKeyWPZQSCWEQUTGQR-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.93
Rot. Bonds7

About 4-(7-chloroheptanoyl)benzonitrile

4-(7-chloroheptanoyl)benzonitrile (PubChem CID 24726786) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(7-chloroheptanoyl)benzonitrile.

Molecular Properties

Compound Name4-(7-chloroheptanoyl)benzonitrile
PubChem CID24726786
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name4-(7-chloroheptanoyl)benzonitrile
SMILESN#Cc1ccc(C(=O)CCCCCCCl)cc1
InChIInChI=1S/C14H16ClNO/c15-10-4-2-1-3-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,1-5,10H2
InChIKeyWPZQSCWEQUTGQR-UHFFFAOYSA-N
XLogP3.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
7-chloro-1-(4-iodophenyl)heptan-1-one
CID 24723863
4-(4-cyanobutanoyl)benzonitrile
CID 24723827
6-chloro-1-(4-iodophenyl)hexan-1-one
CID 24723862
4-[4-(4-chlorophenyl)-4-oxobutanoyl]benzonitrile
CID 135368287
(4-cyanophenyl) 6-chlorohexanoate
CID 532385
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
1-(4-butylphenyl)-5-chloropentan-1-one
CID 146005458
7-chloro-1-(3-chloro-4-fluorophenyl)heptan-1-one
CID 24726766
1,8-bis(4-ethoxyphenyl)octane-1,8-dione
CID 3098381
7-chloro-1-(4-fluoro-3-methylphenyl)heptan-1-one
CID 24726762

Frequently Asked Questions

What is the IUPAC name of 4-(7-chloroheptanoyl)benzonitrile?
The IUPAC name of 4-(7-chloroheptanoyl)benzonitrile (CID 24726786) is 4-(7-chloroheptanoyl)benzonitrile.
What is the SMILES notation for 4-(7-chloroheptanoyl)benzonitrile?
The canonical SMILES for 4-(7-chloroheptanoyl)benzonitrile is N#Cc1ccc(C(=O)CCCCCCCl)cc1.
What is the InChIKey of 4-(7-chloroheptanoyl)benzonitrile?
The InChIKey is WPZQSCWEQUTGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-10-4-2-1-3-5-14(17)13-8-6-12(11-16)7-9-13/h6-9H,1-5,10H2.
What are the key properties of 4-(7-chloroheptanoyl)benzonitrile?
4-(7-chloroheptanoyl)benzonitrile has a molecular weight of 249.74 g/mol, XLogP of 3.93, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-chloroheptanoyl)benzonitrile is sourced from PubChem (CID 24726786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).