benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate

C16H15ClN2O3 — CID 169472695

IUPACbenzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1nc(Cl)ccc1O)OCc1ccccc1
InChIInChI=1S/C16H15ClN2O3/c17-15-9-8-14(20)13(19-15)7-4-10-18-16(21)22-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H,18,21)
InChIKeyDJGFPNPQKXVFAB-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.38
Rot. Bonds5

About benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate

benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate (PubChem CID 169472695) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
PubChem CID169472695
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Namebenzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1nc(Cl)ccc1O)OCc1ccccc1
InChIInChI=1S/C16H15ClN2O3/c17-15-9-8-14(20)13(19-15)7-4-10-18-16(21)22-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H,18,21)
InChIKeyDJGFPNPQKXVFAB-UHFFFAOYSA-N
XLogP3.38
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

benzyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169472638
benzyl N-[3-(2,5-dihydroxyphenyl)prop-2-enyl]carbamate
CID 169472876
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
CID 169471267
benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
benzyl N-[(E)-4-aminobut-2-enyl]carbamate
CID 146295191
benzyl N-[3-(3-amino-2-pyridinyl)prop-2-enyl]carbamate
CID 169471041
benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
CID 169471067
benzyl N-[3-[4-hydroxy-3-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471444
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-(3-quinolin-2-ylprop-2-enyl)carbamate
CID 169471802
benzyl N-[3-(3-amino-5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169471693

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate (CID 169472695) is benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate is O=C(NCC=Cc1nc(Cl)ccc1O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is DJGFPNPQKXVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c17-15-9-8-14(20)13(19-15)7-4-10-18-16(21)22-11-12-5-2-1-3-6-12/h1-9,20H,10-11H2,(H,18,21).
What are the key properties of benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate?
benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 318.76 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169472695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).