N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide

C11H9ClN2O — CID 163215326

IUPACN-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(Cl)c1C#N
InChIInChI=1S/C11H9ClN2O/c1-2-11(15)14-7-8-4-3-5-10(12)9(8)6-13/h2-5H,1,7H2,(H,14,15)
InChIKeyBUOQADMUXNYSPZ-UHFFFAOYSA-N
MW220.66 g/mol
LogP2.01
Rot. Bonds3

About N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide

N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide (PubChem CID 163215326) has the molecular formula C11H9ClN2O and a molecular weight of 220.66 g/mol. Its IUPAC name is N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide
PubChem CID163215326
Molecular FormulaC11H9ClN2O
Molecular Weight220.66 g/mol
Exact Mass220.04
IUPAC NameN-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cccc(Cl)c1C#N
InChIInChI=1S/C11H9ClN2O/c1-2-11(15)14-7-8-4-3-5-10(12)9(8)6-13/h2-5H,1,7H2,(H,14,15)
InChIKeyBUOQADMUXNYSPZ-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide?
The IUPAC name of N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide (CID 163215326) is N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide?
The canonical SMILES for N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide is C=CC(=O)NCc1cccc(Cl)c1C#N.
What is the InChIKey of N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide?
The InChIKey is BUOQADMUXNYSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O/c1-2-11(15)14-7-8-4-3-5-10(12)9(8)6-13/h2-5H,1,7H2,(H,14,15).
What are the key properties of N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide?
N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide has a molecular weight of 220.66 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-cyanophenyl)methyl]prop-2-enamide is sourced from PubChem (CID 163215326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).