4-(7-nitro-2-oxochromen-3-yl)benzoic acid

C16H9NO6 — CID 170776286

IUPAC4-(7-nitro-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3ccc([N+](=O)[O-])cc3oc2=O)cc1
InChIInChI=1S/C16H9NO6/c18-15(19)10-3-1-9(2-4-10)13-7-11-5-6-12(17(21)22)8-14(11)23-16(13)20/h1-8H,(H,18,19)
InChIKeyWCWOHMUFEADLOI-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.07
Rot. Bonds3

About 4-(7-nitro-2-oxochromen-3-yl)benzoic acid

4-(7-nitro-2-oxochromen-3-yl)benzoic acid (PubChem CID 170776286) has the molecular formula C16H9NO6 and a molecular weight of 311.25 g/mol. Its IUPAC name is 4-(7-nitro-2-oxochromen-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(7-nitro-2-oxochromen-3-yl)benzoic acid
PubChem CID170776286
Molecular FormulaC16H9NO6
Molecular Weight311.25 g/mol
Exact Mass311.04
IUPAC Name4-(7-nitro-2-oxochromen-3-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cc3ccc([N+](=O)[O-])cc3oc2=O)cc1
InChIInChI=1S/C16H9NO6/c18-15(19)10-3-1-9(2-4-10)13-7-11-5-6-12(17(21)22)8-14(11)23-16(13)20/h1-8H,(H,18,19)
InChIKeyWCWOHMUFEADLOI-UHFFFAOYSA-N
XLogP3.07
TPSA110.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 4-(7-nitro-2-oxochromen-3-yl)benzoic acid?
The IUPAC name of 4-(7-nitro-2-oxochromen-3-yl)benzoic acid (CID 170776286) is 4-(7-nitro-2-oxochromen-3-yl)benzoic acid.
What is the SMILES notation for 4-(7-nitro-2-oxochromen-3-yl)benzoic acid?
The canonical SMILES for 4-(7-nitro-2-oxochromen-3-yl)benzoic acid is O=C(O)c1ccc(-c2cc3ccc([N+](=O)[O-])cc3oc2=O)cc1.
What is the InChIKey of 4-(7-nitro-2-oxochromen-3-yl)benzoic acid?
The InChIKey is WCWOHMUFEADLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9NO6/c18-15(19)10-3-1-9(2-4-10)13-7-11-5-6-12(17(21)22)8-14(11)23-16(13)20/h1-8H,(H,18,19).
What are the key properties of 4-(7-nitro-2-oxochromen-3-yl)benzoic acid?
4-(7-nitro-2-oxochromen-3-yl)benzoic acid has a molecular weight of 311.25 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-nitro-2-oxochromen-3-yl)benzoic acid is sourced from PubChem (CID 170776286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).