(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid

C13H9Cl2NO2 — CID 82580251

IUPAC(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c2c(Cl)ccc(Cl)c2n1
InChIInChI=1S/C13H9Cl2NO2/c1-7-6-8(2-5-11(17)18)12-9(14)3-4-10(15)13(12)16-7/h2-6H,1H3,(H,17,18)/b5-2+
InChIKeyGMBNTZOIGCQXLY-GORDUTHDSA-N
MW282.13 g/mol
LogP3.95
Rot. Bonds2

About (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid

(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid (PubChem CID 82580251) has the molecular formula C13H9Cl2NO2 and a molecular weight of 282.13 g/mol. Its IUPAC name is (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
PubChem CID82580251
Molecular FormulaC13H9Cl2NO2
Molecular Weight282.13 g/mol
Exact Mass281.00
IUPAC Name(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)c2c(Cl)ccc(Cl)c2n1
InChIInChI=1S/C13H9Cl2NO2/c1-7-6-8(2-5-11(17)18)12-9(14)3-4-10(15)13(12)16-7/h2-6H,1H3,(H,17,18)/b5-2+
InChIKeyGMBNTZOIGCQXLY-GORDUTHDSA-N
XLogP3.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.95
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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Related Compounds

(E)-3-(8-chloro-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82448940
methyl 5,8-dichloro-2-methylquinoline-4-carboxylate
CID 82574673
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
5-chloro-2,8-dimethylquinoline-4-carbaldehyde
CID 82573852
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
ethyl (E)-3-(5,6,8-trichloro-2-methylquinolin-4-yl)prop-2-enoate
CID 82580050
(E)-3-(8-methoxy-2-methylquinolin-4-yl)prop-2-enoic acid
CID 82449680
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[6-chloro-4-(dimethylamino)-2-methylquinolin-8-yl]prop-2-enoic acid
CID 82580289
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(8-chloronaphthalen-1-yl)prop-2-enoic acid
CID 102056789

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid (CID 82580251) is (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)c2c(Cl)ccc(Cl)c2n1.
What is the InChIKey of (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid?
The InChIKey is GMBNTZOIGCQXLY-GORDUTHDSA-N. The full InChI is InChI=1S/C13H9Cl2NO2/c1-7-6-8(2-5-11(17)18)12-9(14)3-4-10(15)13(12)16-7/h2-6H,1H3,(H,17,18)/b5-2+.
What are the key properties of (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid?
(E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid has a molecular weight of 282.13 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5,8-dichloro-2-methylquinolin-4-yl)prop-2-enoic acid is sourced from PubChem (CID 82580251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).