(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid

C13H10ClNO2 — CID 82448940

IUPAC(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c2cccc(Cl)c2n1
InChIInChI=1S/C13H10ClNO2/c1-8-7-9(5-6-12(16)17)10-3-2-4-11(14)13(10)15-8/h2-7H,1H3,(H,16,17)/b6-5+
InChIKeyLAPLMBMZKABINF-AATRIKPKSA-N
MW247.68 g/mol
LogP3.29
Rot. Bonds2

About (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid

(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid (PubChem CID 82448940) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
PubChem CID82448940
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Name(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c2cccc(Cl)c2n1
InChIInChI=1S/C13H10ClNO2/c1-8-7-9(5-6-12(16)17)10-3-2-4-11(14)13(10)15-8/h2-7H,1H3,(H,16,17)/b6-5+
InChIKeyLAPLMBMZKABINF-AATRIKPKSA-N
XLogP3.29
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid (CID 82448940) is (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c2cccc(Cl)c2n1.
What is the InChIKey of (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid?
The InChIKey is LAPLMBMZKABINF-AATRIKPKSA-N. The full InChI is InChI=1S/C13H10ClNO2/c1-8-7-9(5-6-12(16)17)10-3-2-4-11(14)13(10)15-8/h2-7H,1H3,(H,16,17)/b6-5+.
What are the key properties of (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid?
(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid has a molecular weight of 247.68 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82448940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).