tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate

C15H17ClN2O2 — CID 169467512

IUPACtert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-11-9-13(16)7-6-12(11)10-17/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyJNDKALJTLCIFCN-UHFFFAOYSA-N
MW292.77 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate

tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate (PubChem CID 169467512) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
PubChem CID169467512
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Nametert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(Cl)ccc1C#N
InChIInChI=1S/C15H17ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-11-9-13(16)7-6-12(11)10-17/h4-7,9H,8H2,1-3H3,(H,18,19)
InChIKeyJNDKALJTLCIFCN-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

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Related Compounds

tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468381
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497
tert-butyl N-[3-(2-chloro-5-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467073
tert-butyl N-[4-(5-chloro-2-methylphenyl)but-3-enyl]carbamate
CID 170489959
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[3-(5-amino-2-chlorophenyl)prop-2-enyl]carbamate
CID 169467171
tert-butyl N-[3-(5-bromo-2-fluorophenyl)prop-2-enyl]carbamate
CID 169468547
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[4-(5-chloro-2-methoxyphenyl)but-3-enyl]carbamate
CID 170490325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate (CID 169467512) is tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(Cl)ccc1C#N.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate?
The InChIKey is JNDKALJTLCIFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c1-15(2,3)20-14(19)18-8-4-5-11-9-13(16)7-6-12(11)10-17/h4-7,9H,8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate?
tert-butyl N-[3-(5-chloro-2-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-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate is sourced from PubChem (CID 169467512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).