methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate

C12H11ClN2O2 — CID 17138319

IUPACmethyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-8-3-4-10(5-11(8)13)15-7-9(6-14)12(16)17-2/h3-5,7,15H,1-2H3/b9-7+
InChIKeyWZOVPIFTLFPXKC-VQHVLOKHSA-N
MW250.69 g/mol
LogP2.64
Rot. Bonds3

About methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate

methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate (PubChem CID 17138319) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
PubChem CID17138319
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Namemethyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
SMILESCOC(=O)/C(C#N)=C/Nc1ccc(C)c(Cl)c1
InChIInChI=1S/C12H11ClN2O2/c1-8-3-4-10(5-11(8)13)15-7-9(6-14)12(16)17-2/h3-5,7,15H,1-2H3/b9-7+
InChIKeyWZOVPIFTLFPXKC-VQHVLOKHSA-N
XLogP2.64
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3-(3-chloro-4-methoxyanilino)-2-cyanoprop-2-enoate
CID 19629030
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
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
4-[[(Z)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108823151
(Z)-3-(3-chloro-4-methylanilino)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858474
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
methyl (E)-2-cyano-3-(2,5-dimethylanilino)prop-2-enoate
CID 17138291
(Z)-N-(3-chloro-4-methylphenyl)-3-[4-chloro-3-(trifluoromethyl)anilino]-2-cyanoprop-2-enamide
CID 108822131
methyl (Z)-3-(3-carbamoylanilino)-2-cyanoprop-2-enoate
CID 26160657
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate?
The IUPAC name of methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate (CID 17138319) is methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate is COC(=O)/C(C#N)=C/Nc1ccc(C)c(Cl)c1.
What is the InChIKey of methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate?
The InChIKey is WZOVPIFTLFPXKC-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-3-4-10(5-11(8)13)15-7-9(6-14)12(16)17-2/h3-5,7,15H,1-2H3/b9-7+.
What are the key properties of methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate?
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate has a molecular weight of 250.69 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate is sourced from PubChem (CID 17138319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).