N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

C15H15ClN2O3 — CID 54684051

IUPACN-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21
InChIInChI=1S/C15H15ClN2O3/c1-2-9-18-11-6-4-3-5-10(11)13(19)12(15(18)21)14(20)17-8-7-16/h2-6,19H,1,7-9H2,(H,17,20)
InChIKeyRYYFLQBXOJIXOC-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.86
Rot. Bonds5

About N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide

N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (PubChem CID 54684051) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
PubChem CID54684051
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC NameN-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide
SMILESC=CCn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21
InChIInChI=1S/C15H15ClN2O3/c1-2-9-18-11-6-4-3-5-10(11)13(19)12(15(18)21)14(20)17-8-7-16/h2-6,19H,1,7-9H2,(H,17,20)
InChIKeyRYYFLQBXOJIXOC-UHFFFAOYSA-N
XLogP1.86
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide (CID 54684051) is N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is C=CCn1c(=O)c(C(=O)NCCCl)c(O)c2ccccc21.
What is the InChIKey of N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
The InChIKey is RYYFLQBXOJIXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-2-9-18-11-6-4-3-5-10(11)13(19)12(15(18)21)14(20)17-8-7-16/h2-6,19H,1,7-9H2,(H,17,20).
What are the key properties of N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide?
N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide has a molecular weight of 306.75 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxamide is sourced from PubChem (CID 54684051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).