methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate

C14H14ClN3O3 — CID 108850212

IUPACmethyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C14H14ClN3O3/c1-9-3-4-11(15)5-12(9)18-14(20)10(6-16)7-17-8-13(19)21-2/h3-5,7,17H,8H2,1-2H3,(H,18,20)/b10-7-
InChIKeyURZZYFJVCCPLAM-YFHOEESVSA-N
MW307.74 g/mol
LogP1.76
Rot. Bonds5

About methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate

methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate (PubChem CID 108850212) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
PubChem CID108850212
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Namemethyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate
SMILESCOC(=O)CN/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C14H14ClN3O3/c1-9-3-4-11(15)5-12(9)18-14(20)10(6-16)7-17-8-13(19)21-2/h3-5,7,17H,8H2,1-2H3,(H,18,20)/b10-7-
InChIKeyURZZYFJVCCPLAM-YFHOEESVSA-N
XLogP1.76
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 51.76
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-3-(tert-butylamino)-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108849947
methyl 2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)-3-oxoprop-1-enyl]amino]acetate
CID 108860269
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108850220
(Z)-3-(2-chloroethylamino)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827711
(Z)-3-[2-(4-bromophenyl)ethylamino]-N-(5-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 108850237
2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]propanoic acid
CID 108849966
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-fluoroanilino)prop-2-enamide
CID 108849985
(Z)-3-(2-chloroethylamino)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 108825474
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,3-dimethylanilino)prop-2-enamide
CID 108850000
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(3-methoxypropylamino)prop-2-enamide
CID 108825426
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]prop-2-enamide
CID 108849972
(Z)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108849901

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The IUPAC name of methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate (CID 108850212) is methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate is COC(=O)CN/C=C(/C#N)C(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
The InChIKey is URZZYFJVCCPLAM-YFHOEESVSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-9-3-4-11(15)5-12(9)18-14(20)10(6-16)7-17-8-13(19)21-2/h3-5,7,17H,8H2,1-2H3,(H,18,20)/b10-7-.
What are the key properties of methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate?
methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate has a molecular weight of 307.74 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]amino]acetate is sourced from PubChem (CID 108850212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).