4-(3-cyclopropylprop-2-enoyl)benzonitrile

C13H11NO — CID 123955073

IUPAC4-(3-cyclopropylprop-2-enoyl)benzonitrile
SMILESN#Cc1ccc(C(=O)C=CC2CC2)cc1
InChIInChI=1S/C13H11NO/c14-9-11-3-6-12(7-4-11)13(15)8-5-10-1-2-10/h3-8,10H,1-2H2
InChIKeyKRMLWVRIDVMJJY-UHFFFAOYSA-N
MW197.24 g/mol
LogP2.71
Rot. Bonds3

About 4-(3-cyclopropylprop-2-enoyl)benzonitrile

4-(3-cyclopropylprop-2-enoyl)benzonitrile (PubChem CID 123955073) has the molecular formula C13H11NO and a molecular weight of 197.24 g/mol. Its IUPAC name is 4-(3-cyclopropylprop-2-enoyl)benzonitrile.

Molecular Properties

Compound Name4-(3-cyclopropylprop-2-enoyl)benzonitrile
PubChem CID123955073
Molecular FormulaC13H11NO
Molecular Weight197.24 g/mol
Exact Mass197.08
IUPAC Name4-(3-cyclopropylprop-2-enoyl)benzonitrile
SMILESN#Cc1ccc(C(=O)C=CC2CC2)cc1
InChIInChI=1S/C13H11NO/c14-9-11-3-6-12(7-4-11)13(15)8-5-10-1-2-10/h3-8,10H,1-2H2
InChIKeyKRMLWVRIDVMJJY-UHFFFAOYSA-N
XLogP2.71
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
(E)-3-cycloheptyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10516487
4-[(E)-3-(2,6-difluorophenyl)prop-2-enoyl]benzonitrile
CID 17469018
(E)-3-cyclohexyl-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10491609
4-[3-(4-methylsulfonylphenyl)prop-2-enoyl]benzonitrile
CID 71317688
4-[3-(5-methylthiophen-2-yl)prop-2-enoyl]benzonitrile
CID 3813825
4-[2-[4-(3-oxoprop-1-enyl)cyclohexyl]ethenyl]benzonitrile
CID 56626516
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
4-cyanobenzoyl bromide
CID 22321969
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 18076906
4-[3-[4-(difluoromethoxy)phenyl]-3-oxoprop-1-enyl]benzonitrile
CID 4020820

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclopropylprop-2-enoyl)benzonitrile?
The IUPAC name of 4-(3-cyclopropylprop-2-enoyl)benzonitrile (CID 123955073) is 4-(3-cyclopropylprop-2-enoyl)benzonitrile.
What is the SMILES notation for 4-(3-cyclopropylprop-2-enoyl)benzonitrile?
The canonical SMILES for 4-(3-cyclopropylprop-2-enoyl)benzonitrile is N#Cc1ccc(C(=O)C=CC2CC2)cc1.
What is the InChIKey of 4-(3-cyclopropylprop-2-enoyl)benzonitrile?
The InChIKey is KRMLWVRIDVMJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO/c14-9-11-3-6-12(7-4-11)13(15)8-5-10-1-2-10/h3-8,10H,1-2H2.
What are the key properties of 4-(3-cyclopropylprop-2-enoyl)benzonitrile?
4-(3-cyclopropylprop-2-enoyl)benzonitrile has a molecular weight of 197.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclopropylprop-2-enoyl)benzonitrile is sourced from PubChem (CID 123955073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).