(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide

C12H12ClNO2 — CID 97180717

IUPAC(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC[C@@H]1CO1
InChIInChI=1S/C12H12ClNO2/c13-11-4-2-1-3-9(11)5-6-12(15)14-7-10-8-16-10/h1-6,10H,7-8H2,(H,14,15)/b6-5+/t10-/m1/s1
InChIKeyRCODZZDEKTXNPV-BRAIEQGRSA-N
MW237.69 g/mol
LogP1.87
Rot. Bonds4

About (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide (PubChem CID 97180717) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide
PubChem CID97180717
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1Cl)NC[C@@H]1CO1
InChIInChI=1S/C12H12ClNO2/c13-11-4-2-1-3-9(11)5-6-12(15)14-7-10-8-16-10/h1-6,10H,7-8H2,(H,14,15)/b6-5+/t10-/m1/s1
InChIKeyRCODZZDEKTXNPV-BRAIEQGRSA-N
XLogP1.87
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N-(oxiran-2-ylmethyl)-3-phenylprop-2-enamide
CID 131846680
(E)-3-(2-chlorophenyl)-N-(oxolan-2-ylmethylcarbamothioyl)prop-2-enamide
CID 6134033
(E)-3-(2-chlorophenyl)-N-[3-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6258276
3-(2-chlorophenyl)-N-prop-2-ynylprop-2-enamide
CID 131848081
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205610
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]prop-2-enamide
CID 9299921
(E)-3-(2-chlorophenyl)-N-[4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]cyclohexyl]prop-2-enamide
CID 6265521
3-(2-chlorophenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2905028
(Z)-3-(2-chlorophenyl)-N-[(2R)-2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 129441523
(E)-3-(2-chlorophenyl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]prop-2-enamide
CID 26713975
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839
(E)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide;hydrochloride
CID 19166685

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide (CID 97180717) is (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1ccccc1Cl)NC[C@@H]1CO1.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide?
The InChIKey is RCODZZDEKTXNPV-BRAIEQGRSA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-11-4-2-1-3-9(11)5-6-12(15)14-7-10-8-16-10/h1-6,10H,7-8H2,(H,14,15)/b6-5+/t10-/m1/s1.
What are the key properties of (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide has a molecular weight of 237.69 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-[[(2R)-oxiran-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 97180717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).