methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate

C12H11ClN2O3 — CID 19629030

IUPACmethyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-17-11-4-3-9(5-10(11)13)15-7-8(6-14)12(16)18-2/h3-5,7,15H,1-2H3/b8-7-
InChIKeyNSJPGHRWVSJPRH-FPLPWBNLSA-N
MW266.68 g/mol
LogP2.34
Rot. Bonds4

About methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate

methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate (PubChem CID 19629030) has the molecular formula C12H11ClN2O3 and a molecular weight of 266.68 g/mol. Its IUPAC name is methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
PubChem CID19629030
Molecular FormulaC12H11ClN2O3
Molecular Weight266.68 g/mol
Exact Mass266.05
IUPAC Namemethyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C\Nc1ccc(OC)c(Cl)c1
InChIInChI=1S/C12H11ClN2O3/c1-17-11-4-3-9(5-10(11)13)15-7-8(6-14)12(16)18-2/h3-5,7,15H,1-2H3/b8-7-
InChIKeyNSJPGHRWVSJPRH-FPLPWBNLSA-N
XLogP2.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.68
LogP ≤ 52.34
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'}

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Related Compounds

methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
2-[[(Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoyl]amino]propanoic acid
CID 108844693
(Z)-3-(3-acetylanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825853
methyl 3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enoate
CID 5208256
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-3-(4-anilinoanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825933
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843205
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(3-methylsulfanylanilino)prop-2-enamide
CID 108825887
acetyl (E)-2-cyano-3-(3,4-dimethoxyanilino)prop-2-eneperoxoate
CID 141172873
(Z)-3-(5-chloro-2-methoxyanilino)-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825775
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108825771
(Z)-3-(3-chloro-4-methoxyanilino)-2-cyano-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 108822788

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate (CID 19629030) is methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C\Nc1ccc(OC)c(Cl)c1.
What is the InChIKey of methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate?
The InChIKey is NSJPGHRWVSJPRH-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H11ClN2O3/c1-17-11-4-3-9(5-10(11)13)15-7-8(6-14)12(16)18-2/h3-5,7,15H,1-2H3/b8-7-.
What are the key properties of methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate?
methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate has a molecular weight of 266.68 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 19629030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).