3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile

C13H10ClNO — CID 170468388

IUPAC3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C#CCCCl)c1
InChIInChI=1S/C13H10ClNO/c14-8-2-1-4-11-5-3-6-12(10-11)13(16)7-9-15/h3,5-6,10H,2,7-8H2
InChIKeyAYDCMNUGJQNPMZ-UHFFFAOYSA-N
MW231.68 g/mol
LogP2.76
Rot. Bonds3

About 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile

3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile (PubChem CID 170468388) has the molecular formula C13H10ClNO and a molecular weight of 231.68 g/mol. Its IUPAC name is 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
PubChem CID170468388
Molecular FormulaC13H10ClNO
Molecular Weight231.68 g/mol
Exact Mass231.05
IUPAC Name3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile
SMILESN#CCC(=O)c1cccc(C#CCCCl)c1
InChIInChI=1S/C13H10ClNO/c14-8-2-1-4-11-5-3-6-12(10-11)13(16)7-9-15/h3,5-6,10H,2,7-8H2
InChIKeyAYDCMNUGJQNPMZ-UHFFFAOYSA-N
XLogP2.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-chlorobut-1-ynyl)phenyl]propan-1-one
CID 170468037
3-(2-cyanoacetyl)benzonitrile
CID 23423882
3-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467711
[3-(4-chlorobut-1-ynyl)phenyl]urea
CID 170468092
3-(4-carboxybut-1-ynyl)benzoic acid
CID 11031303
3-(7-chloroheptanoyl)benzonitrile
CID 24726806
CID 88763605
CID 88763605
3-(3-aminopropanoyl)benzonitrile
CID 117277123
3-(4-cyanobutanoyl)benzonitrile
CID 24723832
3-(4-chlorobut-1-ynyl)-N,N-dimethylaniline
CID 170467787
3-(3-aminoprop-1-ynyl)-N,N-bis(cyanomethyl)benzamide
CID 54921681
1-[3-[4-(methylamino)but-1-ynyl]phenyl]ethanone
CID 170464206

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile?
The IUPAC name of 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile (CID 170468388) is 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile?
The canonical SMILES for 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile is N#CCC(=O)c1cccc(C#CCCCl)c1.
What is the InChIKey of 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile?
The InChIKey is AYDCMNUGJQNPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO/c14-8-2-1-4-11-5-3-6-12(10-11)13(16)7-9-15/h3,5-6,10H,2,7-8H2.
What are the key properties of 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile?
3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile has a molecular weight of 231.68 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorobut-1-ynyl)phenyl]-3-oxopropanenitrile is sourced from PubChem (CID 170468388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).