6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid

C10H7NO6 — CID 171252094

IUPAC6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1OCCC2=O
InChIInChI=1S/C10H7NO6/c12-8-1-2-17-9-6(8)3-5(11(15)16)4-7(9)10(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyDAFWSJZHEGMGEJ-UHFFFAOYSA-N
MW237.17 g/mol
LogP1.26
Rot. Bonds2

About 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid

6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid (PubChem CID 171252094) has the molecular formula C10H7NO6 and a molecular weight of 237.17 g/mol. Its IUPAC name is 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid.

Molecular Properties

Compound Name6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
PubChem CID171252094
Molecular FormulaC10H7NO6
Molecular Weight237.17 g/mol
Exact Mass237.03
IUPAC Name6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc2c1OCCC2=O
InChIInChI=1S/C10H7NO6/c12-8-1-2-17-9-6(8)3-5(11(15)16)4-7(9)10(13)14/h3-4H,1-2H2,(H,13,14)
InChIKeyDAFWSJZHEGMGEJ-UHFFFAOYSA-N
XLogP1.26
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.17
LogP ≤ 51.26
H-Bond Donors ≤ 51
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'}

Analyze 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid?
The IUPAC name of 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid (CID 171252094) is 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid.
What is the SMILES notation for 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid?
The canonical SMILES for 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cc2c1OCCC2=O.
What is the InChIKey of 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid?
The InChIKey is DAFWSJZHEGMGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO6/c12-8-1-2-17-9-6(8)3-5(11(15)16)4-7(9)10(13)14/h3-4H,1-2H2,(H,13,14).
What are the key properties of 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid?
6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid has a molecular weight of 237.17 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-4-oxo-2,3-dihydrochromene-8-carboxylic acid is sourced from PubChem (CID 171252094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).