methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate

C14H13NO2 — CID 6479254

IUPACmethyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2cc(C)ccc2n1
InChIInChI=1S/C14H13NO2/c1-10-3-7-13-11(9-10)4-5-12(15-13)6-8-14(16)17-2/h3-9H,1-2H3/b8-6+
InChIKeyKMSVPVIAIXSFBC-SOFGYWHQSA-N
MW227.26 g/mol
LogP2.73
Rot. Bonds2

About methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate

methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate (PubChem CID 6479254) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate
PubChem CID6479254
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Namemethyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc2cc(C)ccc2n1
InChIInChI=1S/C14H13NO2/c1-10-3-7-13-11(9-10)4-5-12(15-13)6-8-14(16)17-2/h3-9H,1-2H3/b8-6+
InChIKeyKMSVPVIAIXSFBC-SOFGYWHQSA-N
XLogP2.73
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate (CID 6479254) is methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate is COC(=O)/C=C/c1ccc2cc(C)ccc2n1.
What is the InChIKey of methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate?
The InChIKey is KMSVPVIAIXSFBC-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H13NO2/c1-10-3-7-13-11(9-10)4-5-12(15-13)6-8-14(16)17-2/h3-9H,1-2H3/b8-6+.
What are the key properties of methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate?
methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate has a molecular weight of 227.26 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(6-methylquinolin-2-yl)prop-2-enoate is sourced from PubChem (CID 6479254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).