6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid

C14H15NO3 — CID 139015560

IUPAC6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESC=CC(=O)N1CCCc2c1ccc(C)c2C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-12(16)15-8-4-5-10-11(15)7-6-9(2)13(10)14(17)18/h3,6-7H,1,4-5,8H2,2H3,(H,17,18)
InChIKeyNLJMCVDWCKIHPV-UHFFFAOYSA-N
MW245.28 g/mol
LogP2.16
Rot. Bonds2

About 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid

6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid (PubChem CID 139015560) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
PubChem CID139015560
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid
SMILESC=CC(=O)N1CCCc2c1ccc(C)c2C(=O)O
InChIInChI=1S/C14H15NO3/c1-3-12(16)15-8-4-5-10-11(15)7-6-9(2)13(10)14(17)18/h3,6-7H,1,4-5,8H2,2H3,(H,17,18)
InChIKeyNLJMCVDWCKIHPV-UHFFFAOYSA-N
XLogP2.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.16
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 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The IUPAC name of 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid (CID 139015560) is 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid.
What is the SMILES notation for 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The canonical SMILES for 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid is C=CC(=O)N1CCCc2c1ccc(C)c2C(=O)O.
What is the InChIKey of 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
The InChIKey is NLJMCVDWCKIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3/c1-3-12(16)15-8-4-5-10-11(15)7-6-9(2)13(10)14(17)18/h3,6-7H,1,4-5,8H2,2H3,(H,17,18).
What are the key properties of 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid?
6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid has a molecular weight of 245.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-5-carboxylic acid is sourced from PubChem (CID 139015560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).