prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate

C13H14ClNO3 — CID 121405316

IUPACprop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate
SMILESC=CCOC(=O)NCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H14ClNO3/c1-3-6-18-13(17)15-8-12(16)10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,17)
InChIKeyFGQDMCIMMSXMII-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.74
Rot. Bonds5

About prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate

prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate (PubChem CID 121405316) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate
PubChem CID121405316
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Nameprop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate
SMILESC=CCOC(=O)NCC(=O)c1ccc(Cl)c(C)c1
InChIInChI=1S/C13H14ClNO3/c1-3-6-18-13(17)15-8-12(16)10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,17)
InChIKeyFGQDMCIMMSXMII-UHFFFAOYSA-N
XLogP2.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl N-[2-(3,4-dichlorophenyl)-2-oxoethyl]carbamate
CID 121405265
1-(4-chloro-3-methylphenyl)pent-4-en-1-one
CID 114974964
ethyl 4-(4-chloro-3-methylphenyl)-2,4-dioxobutanoate
CID 11254195
4-chloro-N-ethoxy-3-methylbenzamide
CID 115694489
1-(4-chloro-3-methylphenyl)-4-methylpent-4-en-1-one
CID 115802948
4-chloro-N-ethyl-3-methylbenzamide
CID 18712033
N-(2-aminoethyl)-4-chloro-3-methylbenzamide;hydrochloride
CID 119385642
[4-(4-chloro-3-methylbenzoyl)phenyl]-(4-chloro-3-methylphenyl)methanone
CID 5143805
[2-(3-bromo-4-chlorophenyl)-2-oxoethyl]carbamic acid
CID 126618585
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
prop-2-enyl N-[(3-bromo-4-methylphenyl)methyl]carbamate
CID 155887479
prop-2-enyl N-(2,4-dimethylphenyl)carbamate
CID 3307281

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate?
The IUPAC name of prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate (CID 121405316) is prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate.
What is the SMILES notation for prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate?
The canonical SMILES for prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate is C=CCOC(=O)NCC(=O)c1ccc(Cl)c(C)c1.
What is the InChIKey of prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate?
The InChIKey is FGQDMCIMMSXMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-3-6-18-13(17)15-8-12(16)10-4-5-11(14)9(2)7-10/h3-5,7H,1,6,8H2,2H3,(H,15,17).
What are the key properties of prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate?
prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate has a molecular weight of 267.71 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-[2-(4-chloro-3-methylphenyl)-2-oxoethyl]carbamate is sourced from PubChem (CID 121405316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).