5-nitroquinoline

C9H6N2O2 — CID 11829

IUPAC5-nitroquinoline
SMILESO=[N+]([O-])c1cccc2ncccc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
InChIKeyNDDZXHOCOKCNBM-UHFFFAOYSA-N
MW174.16 g/mol
LogP2.14
Rot. Bonds1

About 5-nitroquinoline

5-nitroquinoline (PubChem CID 11829) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 5-nitroquinoline.

Molecular Properties

Compound Name5-nitroquinoline
PubChem CID11829
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name5-nitroquinoline
SMILESO=[N+]([O-])c1cccc2ncccc12
InChIInChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H
InChIKeyNDDZXHOCOKCNBM-UHFFFAOYSA-N
XLogP2.14
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 52.14
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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Frequently Asked Questions

What is the IUPAC name of 5-nitroquinoline?
The IUPAC name of 5-nitroquinoline (CID 11829) is 5-nitroquinoline.
What is the SMILES notation for 5-nitroquinoline?
The canonical SMILES for 5-nitroquinoline is O=[N+]([O-])c1cccc2ncccc12.
What is the InChIKey of 5-nitroquinoline?
The InChIKey is NDDZXHOCOKCNBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c12-11(13)9-5-1-4-8-7(9)3-2-6-10-8/h1-6H.
What are the key properties of 5-nitroquinoline?
5-nitroquinoline has a molecular weight of 174.16 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitroquinoline is sourced from PubChem (CID 11829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).