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

C10H10ClNO2 — CID 4755178

IUPAC3-(3-chloro-4-methylanilino)prop-2-enoic acid
SMILESCc1ccc(NC=CC(=O)O)cc1Cl
InChIInChI=1S/C10H10ClNO2/c1-7-2-3-8(6-9(7)11)12-5-4-10(13)14/h2-6,12H,1H3,(H,13,14)
InChIKeyOTHUMAVMIIKQPE-UHFFFAOYSA-N
MW211.65 g/mol
LogP2.66
Rot. Bonds3

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

3-(3-chloro-4-methylanilino)prop-2-enoic acid (PubChem CID 4755178) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 3-(3-chloro-4-methylanilino)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-methylanilino)prop-2-enoic acid
PubChem CID4755178
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name3-(3-chloro-4-methylanilino)prop-2-enoic acid
SMILESCc1ccc(NC=CC(=O)O)cc1Cl
InChIInChI=1S/C10H10ClNO2/c1-7-2-3-8(6-9(7)11)12-5-4-10(13)14/h2-6,12H,1H3,(H,13,14)
InChIKeyOTHUMAVMIIKQPE-UHFFFAOYSA-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'}

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Related Compounds

(E)-3-(3-chloro-4-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 6025582
(E)-1-(1,3-benzodioxol-5-yl)-3-(3-chloro-4-methylanilino)prop-2-en-1-one
CID 51045642
3-[5-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76907271
(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
CID 103265079
3-chloro-N-ethenyl-4-methylaniline
CID 143627294
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl (E)-3-(3-chloro-4-methylanilino)-2-cyanoprop-2-enoate
CID 17138319
(E)-3-(4-ethylanilino)prop-2-enoic acid
CID 103235814
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474
2-(3-chloro-4-methylanilino)but-3-enoic acid
CID 130492316
N,N'-bis(3-chloro-4-methylphenyl)decanediamide
CID 23010647
N-(3-chloro-4-methylphenyl)-3-methylbut-2-enamide
CID 19177488

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylanilino)prop-2-enoic acid?
The IUPAC name of 3-(3-chloro-4-methylanilino)prop-2-enoic acid (CID 4755178) is 3-(3-chloro-4-methylanilino)prop-2-enoic acid.
What is the SMILES notation for 3-(3-chloro-4-methylanilino)prop-2-enoic acid?
The canonical SMILES for 3-(3-chloro-4-methylanilino)prop-2-enoic acid is Cc1ccc(NC=CC(=O)O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylanilino)prop-2-enoic acid?
The InChIKey is OTHUMAVMIIKQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c1-7-2-3-8(6-9(7)11)12-5-4-10(13)14/h2-6,12H,1H3,(H,13,14).
What are the key properties of 3-(3-chloro-4-methylanilino)prop-2-enoic acid?
3-(3-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 3-(3-chloro-4-methylanilino)prop-2-enoic acid is sourced from PubChem (CID 4755178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).