2,4a-dihydroquinoline-3,4-dione;hydrochloride

C9H8ClNO2 — CID 143400699

IUPAC2,4a-dihydroquinoline-3,4-dione;hydrochloride
SMILESCl.O=C1CN=C2C=CC=CC2C1=O
InChIInChI=1S/C9H7NO2.ClH/c11-8-5-10-7-4-2-1-3-6(7)9(8)12;/h1-4,6H,5H2;1H
InChIKeyVXYJBWOXFFUMKB-UHFFFAOYSA-N
MW197.62 g/mol
LogP0.74
Rot. Bonds

About 2,4a-dihydroquinoline-3,4-dione;hydrochloride

2,4a-dihydroquinoline-3,4-dione;hydrochloride (PubChem CID 143400699) has the molecular formula C9H8ClNO2 and a molecular weight of 197.62 g/mol. Its IUPAC name is 2,4a-dihydroquinoline-3,4-dione;hydrochloride.

Molecular Properties

Compound Name2,4a-dihydroquinoline-3,4-dione;hydrochloride
PubChem CID143400699
Molecular FormulaC9H8ClNO2
Molecular Weight197.62 g/mol
Exact Mass197.02
IUPAC Name2,4a-dihydroquinoline-3,4-dione;hydrochloride
SMILESCl.O=C1CN=C2C=CC=CC2C1=O
InChIInChI=1S/C9H7NO2.ClH/c11-8-5-10-7-4-2-1-3-6(7)9(8)12;/h1-4,6H,5H2;1H
InChIKeyVXYJBWOXFFUMKB-UHFFFAOYSA-N
XLogP0.74
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.62
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4a-dihydroquinoline-3,4-dione;hydrochloride?
The IUPAC name of 2,4a-dihydroquinoline-3,4-dione;hydrochloride (CID 143400699) is 2,4a-dihydroquinoline-3,4-dione;hydrochloride.
What is the SMILES notation for 2,4a-dihydroquinoline-3,4-dione;hydrochloride?
The canonical SMILES for 2,4a-dihydroquinoline-3,4-dione;hydrochloride is Cl.O=C1CN=C2C=CC=CC2C1=O.
What is the InChIKey of 2,4a-dihydroquinoline-3,4-dione;hydrochloride?
The InChIKey is VXYJBWOXFFUMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.ClH/c11-8-5-10-7-4-2-1-3-6(7)9(8)12;/h1-4,6H,5H2;1H.
What are the key properties of 2,4a-dihydroquinoline-3,4-dione;hydrochloride?
2,4a-dihydroquinoline-3,4-dione;hydrochloride has a molecular weight of 197.62 g/mol, XLogP of 0.74, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4a-dihydroquinoline-3,4-dione;hydrochloride is sourced from PubChem (CID 143400699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).