tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate

C15H17ClN2O2 — CID 169467497

IUPACtert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-12-7-6-11(10-17)9-13(12)16/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyMGQXPFFYJYLDSA-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate (PubChem CID 169467497) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
PubChem CID169467497
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nametert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C#N)cc1Cl
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-12-7-6-11(10-17)9-13(12)16/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyMGQXPFFYJYLDSA-UHFFFAOYSA-N
XLogP3.75
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[3-(2-chloro-4-cyanophenyl)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

tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(3-cyano-5-fluorophenyl)prop-2-enyl]carbamate
CID 169467509
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468381
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
S-[3-(2-chloro-4-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457203
tert-butyl N-[3-(3-chloro-2-methoxyphenyl)prop-2-enyl]carbamate
CID 169468698

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate (CID 169467497) is tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(C#N)cc1Cl.
What is the InChIKey of tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate?
The InChIKey is MGQXPFFYJYLDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-12-7-6-11(10-17)9-13(12)16/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate has a molecular weight of 292.77 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).