N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide

C11H9ClN2O — CID 138106027

IUPACN-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cl)c(CC#N)c1
InChIInChI=1S/C11H9ClN2O/c1-2-11(15)14-9-3-4-10(12)8(7-9)5-6-13/h2-4,7H,1,5H2,(H,14,15)
InChIKeyOLVSPSPHDGLNTP-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.53
Rot. Bonds3

About N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide

N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide (PubChem CID 138106027) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide
PubChem CID138106027
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC NameN-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(Cl)c(CC#N)c1
InChIInChI=1S/C11H9ClN2O/c1-2-11(15)14-9-3-4-10(12)8(7-9)5-6-13/h2-4,7H,1,5H2,(H,14,15)
InChIKeyOLVSPSPHDGLNTP-UHFFFAOYSA-N
XLogP2.53
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.66
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(prop-2-enoylamino)benzamide
CID 43699183
N-[4-[(2,5-dichlorophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449588
N-[4-[(2-chloro-4-cyanophenyl)methoxy]-3-fluorophenyl]prop-2-enamide
CID 167449801
N-[4-chloro-3-[(2-chlorophenyl)sulfamoyl]phenyl]prop-2-enamide
CID 167764718
N-[3-chloro-4-(2-methoxyethoxy)phenyl]prop-2-enamide
CID 175055653
N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711
N-[4-[3-(2,4-dichlorophenyl)prop-2-enoyl]phenyl]prop-2-enamide
CID 175134350
N-[4-[(2-chloro-3-fluorophenyl)methoxy]-3-cyanophenyl]prop-2-enamide
CID 167449537
N-(2H-isoindol-5-yl)prop-2-enamide
CID 164518553
N-(4-amino-3-methylphenyl)prop-2-enamide
CID 90104581
[4-(prop-2-enoylamino)phenyl]mercury
CID 67534138
3,4-dichloro-N-[4-(cyanomethyl)phenyl]benzamide
CID 674696

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide (CID 138106027) is N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(Cl)c(CC#N)c1.
What is the InChIKey of N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide?
The InChIKey is OLVSPSPHDGLNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-2-11(15)14-9-3-4-10(12)8(7-9)5-6-13/h2-4,7H,1,5H2,(H,14,15).
What are the key properties of N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide?
N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide has a molecular weight of 220.66 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(cyanomethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 138106027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).