3-(7-chloroheptanoyl)benzonitrile

C14H16ClNO — CID 24726806

IUPAC3-(7-chloroheptanoyl)benzonitrile
SMILESN#Cc1cccc(C(=O)CCCCCCCl)c1
InChIInChI=1S/C14H16ClNO/c15-9-4-2-1-3-8-14(17)13-7-5-6-12(10-13)11-16/h5-7,10H,1-4,8-9H2
InChIKeyDTEWSADGBKJKNW-UHFFFAOYSA-N
MW249.74 g/mol
LogP3.93
Rot. Bonds7

About 3-(7-chloroheptanoyl)benzonitrile

3-(7-chloroheptanoyl)benzonitrile (PubChem CID 24726806) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 3-(7-chloroheptanoyl)benzonitrile.

Molecular Properties

Compound Name3-(7-chloroheptanoyl)benzonitrile
PubChem CID24726806
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name3-(7-chloroheptanoyl)benzonitrile
SMILESN#Cc1cccc(C(=O)CCCCCCCl)c1
InChIInChI=1S/C14H16ClNO/c15-9-4-2-1-3-8-14(17)13-7-5-6-12(10-13)11-16/h5-7,10H,1-4,8-9H2
InChIKeyDTEWSADGBKJKNW-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-(7-chloroheptanoyl)benzonitrile
CID 24726786
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
3-(3-aminopropanoyl)benzonitrile
CID 117277123
7-chloro-1-(3-chlorophenyl)heptan-1-one
CID 24723859
3-(3-bromopropanoyl)benzonitrile
CID 91338411
3-(4-oxopentanoyl)benzonitrile
CID 43608274
3-(2-cyanoacetyl)benzonitrile
CID 23423882
7-chloro-1-[3-(trifluoromethoxy)phenyl]heptan-1-one
CID 24726789
4-[12-(4-cyanophenyl)-12-oxododecanoyl]benzonitrile
CID 143092432
3-[3-(2,6-dimethylphenyl)propanoyl]benzonitrile
CID 24726384
3-[3-(4-methylphenyl)propanoyl]benzonitrile
CID 24725720
3-(3-methylbutanoyl)benzonitrile
CID 58853951

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloroheptanoyl)benzonitrile?
The IUPAC name of 3-(7-chloroheptanoyl)benzonitrile (CID 24726806) is 3-(7-chloroheptanoyl)benzonitrile.
What is the SMILES notation for 3-(7-chloroheptanoyl)benzonitrile?
The canonical SMILES for 3-(7-chloroheptanoyl)benzonitrile is N#Cc1cccc(C(=O)CCCCCCCl)c1.
What is the InChIKey of 3-(7-chloroheptanoyl)benzonitrile?
The InChIKey is DTEWSADGBKJKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c15-9-4-2-1-3-8-14(17)13-7-5-6-12(10-13)11-16/h5-7,10H,1-4,8-9H2.
What are the key properties of 3-(7-chloroheptanoyl)benzonitrile?
3-(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 3-(7-chloroheptanoyl)benzonitrile is sourced from PubChem (CID 24726806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).