6-nitrophenanthrene-1,10-dicarboxylic acid

C16H9NO6 — CID 23364012

IUPAC6-nitrophenanthrene-1,10-dicarboxylic acid
SMILESO=C(O)c1cccc2c1c(C(=O)O)cc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H9NO6/c18-15(19)11-3-1-2-10-12-7-9(17(22)23)5-4-8(12)6-13(14(10)11)16(20)21/h1-7H,(H,18,19)(H,20,21)
InChIKeyYCOIZWCBVGHVJY-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.30
Rot. Bonds3

About 6-nitrophenanthrene-1,10-dicarboxylic acid

6-nitrophenanthrene-1,10-dicarboxylic acid (PubChem CID 23364012) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 6-nitrophenanthrene-1,10-dicarboxylic acid.

Molecular Properties

Compound Name6-nitrophenanthrene-1,10-dicarboxylic acid
PubChem CID23364012
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name6-nitrophenanthrene-1,10-dicarboxylic acid
SMILESO=C(O)c1cccc2c1c(C(=O)O)cc1ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H9NO6/c18-15(19)11-3-1-2-10-12-7-9(17(22)23)5-4-8(12)6-13(14(10)11)16(20)21/h1-7H,(H,18,19)(H,20,21)
InChIKeyYCOIZWCBVGHVJY-UHFFFAOYSA-N
XLogP3.30
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 6-nitrophenanthrene-1,10-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitrobenzo[a]phenazine-11-carboxylic acid
CID 10925216
9-nitrobenzo[h]quinoline-6,7-dicarboxylic acid
CID 139707018
4-nitro-11-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene-10,12-dione
CID 54531348
7-nitro-9-oxo-10H-acridine-4-carboxylic acid
CID 542089
4-hydroxy-6-nitronaphthalene-2-carboxylic acid
CID 12788607
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[(2-carboxy-5-nitrophenyl)disulfanyl]-4-nitrobenzoic acid
CID 22227745
2-[(2-nitroacridin-9-yl)amino]benzoic acid
CID 12524879
benzo[h]quinoline-6,7-dicarboxylic acid
CID 67796843
2-(1-carbamoylnaphthalen-2-yl)-4-nitrobenzoic acid
CID 70189647
CID 161054765
CID 161054765

Frequently Asked Questions

What is the IUPAC name of 6-nitrophenanthrene-1,10-dicarboxylic acid?
The IUPAC name of 6-nitrophenanthrene-1,10-dicarboxylic acid (CID 23364012) is 6-nitrophenanthrene-1,10-dicarboxylic acid.
What is the SMILES notation for 6-nitrophenanthrene-1,10-dicarboxylic acid?
The canonical SMILES for 6-nitrophenanthrene-1,10-dicarboxylic acid is O=C(O)c1cccc2c1c(C(=O)O)cc1ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitrophenanthrene-1,10-dicarboxylic acid?
The InChIKey is YCOIZWCBVGHVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c18-15(19)11-3-1-2-10-12-7-9(17(22)23)5-4-8(12)6-13(14(10)11)16(20)21/h1-7H,(H,18,19)(H,20,21).
What are the key properties of 6-nitrophenanthrene-1,10-dicarboxylic acid?
6-nitrophenanthrene-1,10-dicarboxylic acid has a molecular weight of 311.25 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrophenanthrene-1,10-dicarboxylic acid is sourced from PubChem (CID 23364012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).