(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid

C10H10ClNO2 — CID 103236417

IUPAC(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
SMILESCc1ccc(N/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-7-2-3-9(8(11)6-7)12-5-4-10(13)14/h2-6,12H,1H3,(H,13,14)/b5-4+
InChIKeyLRFLZWKQSAVAGU-SNAWJCMRSA-N
MW211.65 g/mol
LogP2.66
Rot. Bonds3

About (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid

(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid (PubChem CID 103236417) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
PubChem CID103236417
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
SMILESCc1ccc(N/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C10H10ClNO2/c1-7-2-3-9(8(11)6-7)12-5-4-10(13)14/h2-6,12H,1H3,(H,13,14)/b5-4+
InChIKeyLRFLZWKQSAVAGU-SNAWJCMRSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
CID 107636539
(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
CID 103265079
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
N-(2-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 30734863
3-(4-bromo-2-chloroanilino)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 891695
2-chloro-N,4-dimethylaniline;formaldehyde
CID 177231502
2,5-bis(2-chloro-4-methylanilino)cyclohexa-1,4-diene-1,4-dicarboxylic acid
CID 18970388
(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
CID 103261886
2-bromo-N-(2-chloro-4-methylphenyl)acetamide
CID 63678891
1-(2-chloro-4-methylphenyl)-3-(4-methylphenyl)urea
CID 46860275
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid (CID 103236417) is (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid is Cc1ccc(N/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid?
The InChIKey is LRFLZWKQSAVAGU-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-7-2-3-9(8(11)6-7)12-5-4-10(13)14/h2-6,12H,1H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid?
(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid has a molecular weight of 211.65 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid is sourced from PubChem (CID 103236417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).