2-oxo-4aH-quinoline-4-carboxylic acid;hydrate

C10H9NO4 — CID 74315819

IUPAC2-oxo-4aH-quinoline-4-carboxylic acid;hydrate
SMILESO.O=C1C=C(C(=O)O)C2C=CC=CC2=N1
InChIInChI=1S/C10H7NO3.H2O/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9;/h1-6H,(H,13,14);1H2
InChIKeyBQEYXLVUNMHLPP-UHFFFAOYSA-N
MW207.19 g/mol
LogP-0.10
Rot. Bonds1

About 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate

2-oxo-4aH-quinoline-4-carboxylic acid;hydrate (PubChem CID 74315819) has the molecular formula C10H9NO4 and a molecular weight of 207.19 g/mol. Its IUPAC name is 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate.

Molecular Properties

Compound Name2-oxo-4aH-quinoline-4-carboxylic acid;hydrate
PubChem CID74315819
Molecular FormulaC10H9NO4
Molecular Weight207.19 g/mol
Exact Mass207.05
IUPAC Name2-oxo-4aH-quinoline-4-carboxylic acid;hydrate
SMILESO.O=C1C=C(C(=O)O)C2C=CC=CC2=N1
InChIInChI=1S/C10H7NO3.H2O/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9;/h1-6H,(H,13,14);1H2
InChIKeyBQEYXLVUNMHLPP-UHFFFAOYSA-N
XLogP-0.10
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-oxo-6aH-phenanthridine-3-carboxylic acid
CID 118009871
7-fluoro-2-oxo-4aH-quinoline-4-carboxylic acid
CID 75263405
6,7-difluoro-2-oxo-6H-quinoline-4-carboxylic acid
CID 75998293
6,7-difluoro-2-oxo-4aH-quinoline-4-carboxylic acid
CID 133652374
2-Oxo-2H-indole-4-carboxylic acid
CID 53423770
2,3-Dioxoquinoxaline-5-carboxylic acid
CID 67799393
(E)-3-(2-oxo-8H-quinolin-3-yl)prop-2-enoic acid
CID 88210007
2,3-Dihydroquinoline-5-carboxylic acid
CID 150637150
(Z)-but-2-enedioic acid;3H-quinolin-2-one
CID 162307464
6-methyl-2-oxo-4aH-quinoline-4-carboxylic acid
CID 71650455
7-bromo-2-oxo-4aH-quinoline-4-carboxylic acid
CID 71651028
8-bromo-2-oxo-4aH-quinoline-4-carboxylic acid
CID 71651035

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate?
The IUPAC name of 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate (CID 74315819) is 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate.
What is the SMILES notation for 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate?
The canonical SMILES for 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate is O.O=C1C=C(C(=O)O)C2C=CC=CC2=N1.
What is the InChIKey of 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate?
The InChIKey is BQEYXLVUNMHLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3.H2O/c12-9-5-7(10(13)14)6-3-1-2-4-8(6)11-9;/h1-6H,(H,13,14);1H2.
What are the key properties of 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate?
2-oxo-4aH-quinoline-4-carboxylic acid;hydrate has a molecular weight of 207.19 g/mol, XLogP of -0.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4aH-quinoline-4-carboxylic acid;hydrate is sourced from PubChem (CID 74315819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).