7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one

C15H9NO6 — CID 5417895

IUPAC7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one
SMILESO=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12
InChIInChI=1S/C15H9NO6/c17-12-6-5-10-13(18)11(7-22-15(10)14(12)19)8-1-3-9(4-2-8)16(20)21/h1-7,17,19H
InChIKeyUVNAKQKRGANHMN-UHFFFAOYSA-N
MW299.24 g/mol
LogP2.78
Rot. Bonds2

About 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one

7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one (PubChem CID 5417895) has the molecular formula C15H9NO6 and a molecular weight of 299.24 g/mol. Its IUPAC name is 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one.

Molecular Properties

Compound Name7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one
PubChem CID5417895
Molecular FormulaC15H9NO6
Molecular Weight299.24 g/mol
Exact Mass299.04
IUPAC Name7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one
SMILESO=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12
InChIInChI=1S/C15H9NO6/c17-12-6-5-10-13(18)11(7-22-15(10)14(12)19)8-1-3-9(4-2-8)16(20)21/h1-7,17,19H
InChIKeyUVNAKQKRGANHMN-UHFFFAOYSA-N
XLogP2.78
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one?
The IUPAC name of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one (CID 5417895) is 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one.
What is the SMILES notation for 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one?
The canonical SMILES for 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one is O=c1c(-c2ccc([N+](=O)[O-])cc2)coc2c(O)c(O)ccc12.
What is the InChIKey of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one?
The InChIKey is UVNAKQKRGANHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO6/c17-12-6-5-10-13(18)11(7-22-15(10)14(12)19)8-1-3-9(4-2-8)16(20)21/h1-7,17,19H.
What are the key properties of 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one?
7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one has a molecular weight of 299.24 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-3-(4-nitrophenyl)chromen-4-one is sourced from PubChem (CID 5417895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).