9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid

C15H8N2O6 — CID 139707018

IUPAC9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1c(C(=O)O)cc1cccnc12
InChIInChI=1S/C15H8N2O6/c18-14(19)10-4-7-2-1-3-16-13(7)9-5-8(17(22)23)6-11(12(9)10)15(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyXLGGYVUPYRAXBG-UHFFFAOYSA-N
MW312.24 g/mol
LogP2.69
Rot. Bonds3

About 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid

9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid (PubChem CID 139707018) has the molecular formula C15H8N2O6 and a molecular weight of 312.24 g/mol. Its IUPAC name is 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid.

Molecular Properties

Compound Name9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid
PubChem CID139707018
Molecular FormulaC15H8N2O6
Molecular Weight312.24 g/mol
Exact Mass312.04
IUPAC Name9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1c(C(=O)O)cc1cccnc12
InChIInChI=1S/C15H8N2O6/c18-14(19)10-4-7-2-1-3-16-13(7)9-5-8(17(22)23)6-11(12(9)10)15(20)21/h1-6H,(H,18,19)(H,20,21)
InChIKeyXLGGYVUPYRAXBG-UHFFFAOYSA-N
XLogP2.69
TPSA130.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

benzo[h]quinoline-6,7-dicarboxylic acid
CID 67796843
6-nitrophenanthrene-1,10-dicarboxylic acid
CID 23364012
6,8-dinitroquinoline
CID 11106850
6-nitrobenzo[b][1,8]naphthyridine-9-carboxylic acid
CID 10355710
tris(benzene-1,2,4,5-tetracarboxylic acid);tetrakis(1,10-phenanthroline)
CID 71445169
5-nitroquinoline-8-carboxylic acid
CID 15405331
1,7-phenanthrolin-8-amine;2,4,6-trinitrophenol
CID 23723893
6-nitro-2-(trichloromethyl)quinoline-8-carboxylic acid
CID 154191333
5-nitroacridine-1-carboxylic acid
CID 141387922
tris(2-carboxyphenolate);lanthanum(3+);1,10-phenanthroline
CID 139240156
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
palladium;quinoline-8-carboxylic acid
CID 174945118

Frequently Asked Questions

What is the IUPAC name of 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid?
The IUPAC name of 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid (CID 139707018) is 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid.
What is the SMILES notation for 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid?
The canonical SMILES for 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1c(C(=O)O)cc1cccnc12.
What is the InChIKey of 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid?
The InChIKey is XLGGYVUPYRAXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O6/c18-14(19)10-4-7-2-1-3-16-13(7)9-5-8(17(22)23)6-11(12(9)10)15(20)21/h1-6H,(H,18,19)(H,20,21).
What are the key properties of 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid?
9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid has a molecular weight of 312.24 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid is sourced from PubChem (CID 139707018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).