5-nitro-4aH-quinolin-2-one

C9H6N2O3 — CID 76845513

IUPAC5-nitro-4aH-quinolin-2-one
SMILESO=C1C=CC2C([N+](=O)[O-])=CC=CC2=N1
InChIInChI=1S/C9H6N2O3/c12-9-5-4-6-7(10-9)2-1-3-8(6)11(13)14/h1-6H
InChIKeyVJNKFJOMTIFVFY-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.87
Rot. Bonds1

About 5-nitro-4aH-quinolin-2-one

5-nitro-4aH-quinolin-2-one (PubChem CID 76845513) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 5-nitro-4aH-quinolin-2-one.

Molecular Properties

Compound Name5-nitro-4aH-quinolin-2-one
PubChem CID76845513
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name5-nitro-4aH-quinolin-2-one
SMILESO=C1C=CC2C([N+](=O)[O-])=CC=CC2=N1
InChIInChI=1S/C9H6N2O3/c12-9-5-4-6-7(10-9)2-1-3-8(6)11(13)14/h1-6H
InChIKeyVJNKFJOMTIFVFY-UHFFFAOYSA-N
XLogP0.87
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-Nitro indole-2-one
CID 46739841
6-Nitro-1-benzazepin-2-one
CID 19919690
3-Nitro-1-benzazepin-2-one
CID 22269650
4-Nitro-indol-2-one
CID 68680161
2(1H)-Quinolinone, 6-nitro-
CID 73994936
6-Nitroindol-2-one
CID 75361264
2-chloro-6-nitro-4aH-quinazolin-4-one
CID 91617328
3-Nitrocyclopenta[b]pyridin-2-one
CID 170164168
7-Nitroindol-2-one
CID 176353769
6-Nitro-4-methyl-2-quinolinol
CID 1224685
7-nitro-4aH-quinazolin-4-one
CID 71304059
6-nitro-4aH-quinazolin-4-one
CID 71650458

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4aH-quinolin-2-one?
The IUPAC name of 5-nitro-4aH-quinolin-2-one (CID 76845513) is 5-nitro-4aH-quinolin-2-one.
What is the SMILES notation for 5-nitro-4aH-quinolin-2-one?
The canonical SMILES for 5-nitro-4aH-quinolin-2-one is O=C1C=CC2C([N+](=O)[O-])=CC=CC2=N1.
What is the InChIKey of 5-nitro-4aH-quinolin-2-one?
The InChIKey is VJNKFJOMTIFVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-9-5-4-6-7(10-9)2-1-3-8(6)11(13)14/h1-6H.
What are the key properties of 5-nitro-4aH-quinolin-2-one?
5-nitro-4aH-quinolin-2-one has a molecular weight of 190.16 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4aH-quinolin-2-one is sourced from PubChem (CID 76845513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).