methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate

C11H12ClNO2 — CID 107636539

IUPACmethyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cc(C)ccc1Cl
InChIInChI=1S/C11H12ClNO2/c1-8-3-4-9(12)10(7-8)13-6-5-11(14)15-2/h3-7,13H,1-2H3/b6-5+
InChIKeyPHRNGXKHCAFOTI-AATRIKPKSA-N
MW225.68 g/mol
LogP2.75
Rot. Bonds3

About methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate

methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate (PubChem CID 107636539) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
PubChem CID107636539
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Namemethyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate
SMILESCOC(=O)/C=C/Nc1cc(C)ccc1Cl
InChIInChI=1S/C11H12ClNO2/c1-8-3-4-9(12)10(7-8)13-6-5-11(14)15-2/h3-7,13H,1-2H3/b6-5+
InChIKeyPHRNGXKHCAFOTI-AATRIKPKSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chloro-5-methylanilino)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 818487
methyl (E)-3-[2-chloro-5-(trifluoromethyl)anilino]prop-2-enoate
CID 103231322
methyl (Z)-3-(2,4-dichloroanilino)prop-2-enoate
CID 134105159
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
(E)-3-(2-chloro-4-methylanilino)prop-2-enoic acid
CID 103236417
methyl (E)-3-(5-chloro-2-methoxyanilino)prop-2-enoate
CID 103233655
N-(2-chloro-5-methylphenyl)-2-methoxyacetamide
CID 103769395
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl (E)-3-[4-chloro-2-(trifluoromethyl)anilino]prop-2-enoate
CID 103233172
1-(2,4-dichlorophenyl)-3-(2-hydroxy-5-methylanilino)prop-2-en-1-one
CID 889011
methyl 2-(2-chloro-5-methylanilino)-2-cyclopropylacetate
CID 107636551
(E)-1-(2,5-dimethylphenyl)-3-(2-methoxy-5-methylanilino)prop-2-en-1-one
CID 51045980

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate (CID 107636539) is methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate is COC(=O)/C=C/Nc1cc(C)ccc1Cl.
What is the InChIKey of methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate?
The InChIKey is PHRNGXKHCAFOTI-AATRIKPKSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-8-3-4-9(12)10(7-8)13-6-5-11(14)15-2/h3-7,13H,1-2H3/b6-5+.
What are the key properties of methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate?
methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate has a molecular weight of 225.68 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-chloro-5-methylanilino)prop-2-enoate is sourced from PubChem (CID 107636539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).