(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid

C14H13NO2 — CID 68678716

IUPAC(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
SMILESCc1ccc2nc(/C=C/C(=O)O)cc(C)c2c1
InChIInChI=1S/C14H13NO2/c1-9-3-5-13-12(7-9)10(2)8-11(15-13)4-6-14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKeyJXASJPFYOULQFQ-GQCTYLIASA-N
MW227.26 g/mol
LogP2.95
Rot. Bonds2

About (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid

(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid (PubChem CID 68678716) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
PubChem CID68678716
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
SMILESCc1ccc2nc(/C=C/C(=O)O)cc(C)c2c1
InChIInChI=1S/C14H13NO2/c1-9-3-5-13-12(7-9)10(2)8-11(15-13)4-6-14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+
InChIKeyJXASJPFYOULQFQ-GQCTYLIASA-N
XLogP2.95
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 52.95
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

3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid
CID 68678717
methyl (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoate
CID 83765886
(E)-3-(7-methylquinolin-2-yl)prop-2-enoic acid
CID 68679824
(E)-3-(2-methylacridin-9-yl)prop-2-enoic acid
CID 170872205
3-(2-formyl-5-methylphenyl)prop-2-enoic acid
CID 169460428
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965
N-(2,4-dimethylphenyl)-1-(4,6-dimethylquinolin-2-yl)methanimine
CID 139065143
(E)-but-2-enedioic acid;bis(6-methylquinoline)
CID 139196250
(E)-3-(2-methoxy-4-methylphenyl)(113C)prop-2-enoic acid
CID 42638699
(E)-3-(2-tert-butyl-6,7-dimethylquinolin-4-yl)prop-2-enoic acid
CID 82448792
3-(5-methyl-2-sulfanylphenyl)prop-2-enoic acid
CID 73178070
4,6-dimethyl-2-(trifluoromethyl)quinoline
CID 70809225

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid (CID 68678716) is (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid is Cc1ccc2nc(/C=C/C(=O)O)cc(C)c2c1.
What is the InChIKey of (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid?
The InChIKey is JXASJPFYOULQFQ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13NO2/c1-9-3-5-13-12(7-9)10(2)8-11(15-13)4-6-14(16)17/h3-8H,1-2H3,(H,16,17)/b6-4+.
What are the key properties of (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid?
(E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid has a molecular weight of 227.26 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4,6-dimethylquinolin-2-yl)prop-2-enoic acid is sourced from PubChem (CID 68678716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).