1H-quinolin-4-one;trihydrate

C9H13NO4 — CID 22766098

IUPAC1H-quinolin-4-one;trihydrate
SMILESO.O.O.O=c1cc[nH]c2ccccc12
InChIInChI=1S/C9H7NO.3H2O/c11-9-5-6-10-8-4-2-1-3-7(8)9;;;/h1-6H,(H,10,11);3*1H2
InChIKeyCRCWPUKBRRQLQP-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.95
Rot. Bonds

About 1H-quinolin-4-one;trihydrate

1H-quinolin-4-one;trihydrate (PubChem CID 22766098) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 1H-quinolin-4-one;trihydrate.

Molecular Properties

Compound Name1H-quinolin-4-one;trihydrate
PubChem CID22766098
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name1H-quinolin-4-one;trihydrate
SMILESO.O.O.O=c1cc[nH]c2ccccc12
InChIInChI=1S/C9H7NO.3H2O/c11-9-5-6-10-8-4-2-1-3-7(8)9;;;/h1-6H,(H,10,11);3*1H2
InChIKeyCRCWPUKBRRQLQP-UHFFFAOYSA-N
XLogP-0.95
TPSA127.36 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-quinolin-4-one;trihydrate?
The IUPAC name of 1H-quinolin-4-one;trihydrate (CID 22766098) is 1H-quinolin-4-one;trihydrate.
What is the SMILES notation for 1H-quinolin-4-one;trihydrate?
The canonical SMILES for 1H-quinolin-4-one;trihydrate is O.O.O.O=c1cc[nH]c2ccccc12.
What is the InChIKey of 1H-quinolin-4-one;trihydrate?
The InChIKey is CRCWPUKBRRQLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO.3H2O/c11-9-5-6-10-8-4-2-1-3-7(8)9;;;/h1-6H,(H,10,11);3*1H2.
What are the key properties of 1H-quinolin-4-one;trihydrate?
1H-quinolin-4-one;trihydrate has a molecular weight of 199.21 g/mol, XLogP of -0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-quinolin-4-one;trihydrate is sourced from PubChem (CID 22766098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).