(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid

C14H15NO3 — CID 116865917

IUPAC(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C14H15NO3/c16-13-8-6-11-9-10(5-7-12(11)15-13)3-1-2-4-14(17)18/h2,4-5,7,9H,1,3,6,8H2,(H,15,16)(H,17,18)/b4-2+
InChIKeyDYGAFHJGLGYEGW-DUXPYHPUSA-N
MW245.28 g/mol
LogP2.14
Rot. Bonds4

About (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid

(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid (PubChem CID 116865917) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid
PubChem CID116865917
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid
SMILESO=C(O)/C=C/CCc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C14H15NO3/c16-13-8-6-11-9-10(5-7-12(11)15-13)3-1-2-4-14(17)18/h2,4-5,7,9H,1,3,6,8H2,(H,15,16)(H,17,18)/b4-2+
InChIKeyDYGAFHJGLGYEGW-DUXPYHPUSA-N
XLogP2.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-5-(3-oxo-4H-1,4-benzothiazin-6-yl)pent-2-enoic acid
CID 116865955
6-(2-bromoethyl)-3,4-dihydro-1H-quinolin-2-one
CID 18382037
6-(2-sulfanylethyl)-3,4-dihydro-1H-quinolin-2-one
CID 82283516
methyl-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]carbamic acid
CID 115171257
2-hydroxy-N-methyl-N-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]acetamide
CID 115139941
6-[2-(methylamino)ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 82282846
2-oxo-N-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]propanamide
CID 115175903
2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethanesulfonyl chloride
CID 82488863
1-benzyl-3-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)methyl]urea
CID 110775001
2-hydroxy-N-methyl-N-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]acetamide
CID 115140170
N-[2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl]cyclopropanecarboxamide
CID 110788608
3-amino-4-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)butanoic acid
CID 82480198

Frequently Asked Questions

What is the IUPAC name of (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid?
The IUPAC name of (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid (CID 116865917) is (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid?
The canonical SMILES for (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid is O=C(O)/C=C/CCc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid?
The InChIKey is DYGAFHJGLGYEGW-DUXPYHPUSA-N. The full InChI is InChI=1S/C14H15NO3/c16-13-8-6-11-9-10(5-7-12(11)15-13)3-1-2-4-14(17)18/h2,4-5,7,9H,1,3,6,8H2,(H,15,16)(H,17,18)/b4-2+.
What are the key properties of (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid?
(E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid has a molecular weight of 245.28 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)pent-2-enoic acid is sourced from PubChem (CID 116865917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).