[4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid

C15H13ClN2O2 — CID 87416694

IUPAC[4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(/C=C/c2cccc(Cl)n2)cc1
InChIInChI=1S/C15H13ClN2O2/c1-18(15(19)20)13-9-6-11(7-10-13)5-8-12-3-2-4-14(16)17-12/h2-10H,1H3,(H,19,20)/b8-5+
InChIKeyWGCOMMMMIQWFQP-VMPITWQZSA-N
MW288.73 g/mol
LogP4.02
Rot. Bonds3

About [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid

[4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid (PubChem CID 87416694) has the molecular formula C15H13ClN2O2 and a molecular weight of 288.73 g/mol. Its IUPAC name is [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
PubChem CID87416694
Molecular FormulaC15H13ClN2O2
Molecular Weight288.73 g/mol
Exact Mass288.07
IUPAC Name[4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(/C=C/c2cccc(Cl)n2)cc1
InChIInChI=1S/C15H13ClN2O2/c1-18(15(19)20)13-9-6-11(7-10-13)5-8-12-3-2-4-14(16)17-12/h2-10H,1H3,(H,19,20)/b8-5+
InChIKeyWGCOMMMMIQWFQP-VMPITWQZSA-N
XLogP4.02
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
The IUPAC name of [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid (CID 87416694) is [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
The canonical SMILES for [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(/C=C/c2cccc(Cl)n2)cc1.
What is the InChIKey of [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
The InChIKey is WGCOMMMMIQWFQP-VMPITWQZSA-N. The full InChI is InChI=1S/C15H13ClN2O2/c1-18(15(19)20)13-9-6-11(7-10-13)5-8-12-3-2-4-14(16)17-12/h2-10H,1H3,(H,19,20)/b8-5+.
What are the key properties of [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid?
[4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid has a molecular weight of 288.73 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(6-chloro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid is sourced from PubChem (CID 87416694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).