ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate

C13H13ClN2O3 — CID 101454201

IUPACethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NOC)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(17)11(8-15)12(16-18-2)9-4-6-10(14)7-5-9/h4-7,16H,3H2,1-2H3/b12-11-
InChIKeyFUPKREUKMHDDHY-QXMHVHEDSA-N
MW280.71 g/mol
LogP2.29
Rot. Bonds5

About ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate

ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate (PubChem CID 101454201) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate
PubChem CID101454201
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Nameethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\NOC)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O3/c1-3-19-13(17)11(8-15)12(16-18-2)9-4-6-10(14)7-5-9/h4-7,16H,3H2,1-2H3/b12-11-
InChIKeyFUPKREUKMHDDHY-QXMHVHEDSA-N
XLogP2.29
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2z)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 10632495
2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyano-4-methylpent-2-enoate
CID 76318679
3-(4-Chlorophenyl)-1,2-oxazol-5-ol
CID 5056057
6-(4-chlorophenyl)-3-cyano-2-oxo-1H-pyridine-4-carboxylic acid ethyl ester
CID 2726279
2Pentenoicacid2cyano3pchlorobenzylamino4methyl2E
CID 23276465
Phenamacril
CID 66655715
ethyl (E)-3-amino-2-cyano-3-phenylprop-2-enoate
CID 12433357
Ethyl 3-amino-3-(4-chlorophenyl)acrylate
CID 100999922
Ethyl 3-amino-3-(4-chlorophenyl)-2-(trifluoromethyl)prop-2-enoate
CID 141704828
methyl 3-(4-chlorophenyl)-5-oxo-2H-1,2-oxazole-4-carboxylate
CID 22334912
Methyl (2z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate
CID 129881067
2-Pentenoic acid, 3-(((4-chlorophenyl)methyl)amino)-2-cyano-, 2-ethoxyethyl ester, (Z)-
CID 3037460

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate (CID 101454201) is ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate is CCOC(=O)/C(C#N)=C(\NOC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate?
The InChIKey is FUPKREUKMHDDHY-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c1-3-19-13(17)11(8-15)12(16-18-2)9-4-6-10(14)7-5-9/h4-7,16H,3H2,1-2H3/b12-11-.
What are the key properties of ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate?
ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate has a molecular weight of 280.71 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate is sourced from PubChem (CID 101454201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).