benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate

C16H15ClN2O2 — CID 169471067

IUPACbenzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccncc1Cl)OCc1ccccc1
InChIInChI=1S/C16H15ClN2O2/c17-15-11-18-10-8-14(15)7-4-9-19-16(20)21-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H,19,20)
InChIKeyXCGHPLJWOPSRFT-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.67
Rot. Bonds5

About benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate

benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate (PubChem CID 169471067) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
PubChem CID169471067
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Namebenzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate
SMILESO=C(NCC=Cc1ccncc1Cl)OCc1ccccc1
InChIInChI=1S/C16H15ClN2O2/c17-15-11-18-10-8-14(15)7-4-9-19-16(20)21-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H,19,20)
InChIKeyXCGHPLJWOPSRFT-UHFFFAOYSA-N
XLogP3.67
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(2-chloro-3-pyridinyl)prop-2-enyl]carbamate
CID 169471062
benzyl N-[4-(4-chloro-3-pyridinyl)but-3-enyl]carbamate
CID 170493492
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)prop-2-enyl]carbamate
CID 169471267
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-(2-amino-4-chlorophenyl)prop-2-enyl]carbamate
CID 169471287
2-chloro-3-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471850
benzyl N-[3-(6-chloropyridazin-3-yl)prop-2-enyl]carbamate
CID 169472638
5-chloro-2-[3-(phenylmethoxycarbonylamino)prop-1-enyl]benzoic acid
CID 169471866
benzyl N-[3-(2-ethylphenyl)prop-2-enyl]carbamate
CID 169471140
benzyl N-[3-[2-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169471204
benzyl N-(3-naphthalen-1-ylprop-2-enyl)carbamate
CID 169471773
benzyl N-[3-(6-chloro-3-hydroxy-2-pyridinyl)prop-2-enyl]carbamate
CID 169472695

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate (CID 169471067) is benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate is O=C(NCC=Cc1ccncc1Cl)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate?
The InChIKey is XCGHPLJWOPSRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c17-15-11-18-10-8-14(15)7-4-9-19-16(20)21-12-13-5-2-1-3-6-13/h1-8,10-11H,9,12H2,(H,19,20).
What are the key properties of benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate?
benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate has a molecular weight of 302.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(3-chloro-4-pyridinyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169471067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).