[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'}

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Related Compounds

Pyridinium, 2-chloro-1-(((4-(dimethylamino)phenyl)methylene)amino)-6-methyl-, perchlorate
CID 9589007
tert-Butyl 2-chloro-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate
CID 46835755
tert-Butyl 4-(6-chloropyridin-2-yl)piperidine-1-carboxylate
CID 134611090
1-[(11Z)-2-chloro-3-fluoro-5H-pyrido[3,2-c][1]benzazocin-6-yl]ethanone
CID 25138377
[4-[(E)-2-(6-fluoro-2-pyridinyl)ethenyl]phenyl]-methylcarbamic acid
CID 67482071
[2-(3-Chloro-4-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]-methylcarbamic acid
CID 71238683
6-Acetyl-2-chloro-3-fluoro-5,6-dihydro-pyrido[3,2-c][1]benzazocine
CID 74393412
(2-Chloro-7-fluoroquinolin-3-yl)-ethylcarbamic acid
CID 87166237
[(1R)-1-(2-chloro-3-fluoro-4-pyridinyl)but-3-enyl]-phenylcarbamic acid
CID 117901427
1-(2-Chloro-3-fluoro-4-pyridinyl)but-3-enyl-phenylcarbamic acid
CID 117901428
tert-butyl N-[2-[2-(3-chloro-4-fluorophenyl)-6-ethenyl-4-pyridinyl]propan-2-yl]-N-methylcarbamate
CID 117933474
(6-Chloro-3-pyridinyl)methyl-(4-fluorophenyl)carbamic acid
CID 140157990

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).