4-nitro-8aH-quinolin-1-ium 1-oxide

C9H7N2O3+ — CID 6331933

IUPAC4-nitro-8aH-quinolin-1-ium 1-oxide
SMILESO=[N+]([O-])C1=C2C=CC=CC2[N+](=O)C=C1
InChIInChI=1S/C9H7N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,8H/q+1
InChIKeyLFTODKFOUSVCLJ-UHFFFAOYSA-N
MW191.17 g/mol
LogP1.32
Rot. Bonds1

About 4-nitro-8aH-quinolin-1-ium 1-oxide

4-nitro-8aH-quinolin-1-ium 1-oxide (PubChem CID 6331933) has the molecular formula C9H7N2O3+ and a molecular weight of 191.17 g/mol. Its IUPAC name is 4-nitro-8aH-quinolin-1-ium 1-oxide.

Molecular Properties

Compound Name4-nitro-8aH-quinolin-1-ium 1-oxide
PubChem CID6331933
Molecular FormulaC9H7N2O3+
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name4-nitro-8aH-quinolin-1-ium 1-oxide
SMILESO=[N+]([O-])C1=C2C=CC=CC2[N+](=O)C=C1
InChIInChI=1S/C9H7N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,8H/q+1
InChIKeyLFTODKFOUSVCLJ-UHFFFAOYSA-N
XLogP1.32
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 51.32
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-8aH-quinolin-1-ium 1-oxide?
The IUPAC name of 4-nitro-8aH-quinolin-1-ium 1-oxide (CID 6331933) is 4-nitro-8aH-quinolin-1-ium 1-oxide.
What is the SMILES notation for 4-nitro-8aH-quinolin-1-ium 1-oxide?
The canonical SMILES for 4-nitro-8aH-quinolin-1-ium 1-oxide is O=[N+]([O-])C1=C2C=CC=CC2[N+](=O)C=C1.
What is the InChIKey of 4-nitro-8aH-quinolin-1-ium 1-oxide?
The InChIKey is LFTODKFOUSVCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6,8H/q+1.
What are the key properties of 4-nitro-8aH-quinolin-1-ium 1-oxide?
4-nitro-8aH-quinolin-1-ium 1-oxide has a molecular weight of 191.17 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-8aH-quinolin-1-ium 1-oxide is sourced from PubChem (CID 6331933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).