5-hydroxy-6,7-dinitro-2-phenylchromen-4-one

C15H8N2O7 — CID 126640967

IUPAC5-hydroxy-6,7-dinitro-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c12
InChIInChI=1S/C15H8N2O7/c18-10-7-11(8-4-2-1-3-5-8)24-12-6-9(16(20)21)14(17(22)23)15(19)13(10)12/h1-7,19H
InChIKeyLTYQVFPGUWTTRP-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.98
Rot. Bonds3

About 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one

5-hydroxy-6,7-dinitro-2-phenylchromen-4-one (PubChem CID 126640967) has the molecular formula C15H8N2O7 and a molecular weight of 328.24 g/mol. Its IUPAC name is 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one.

Molecular Properties

Compound Name5-hydroxy-6,7-dinitro-2-phenylchromen-4-one
PubChem CID126640967
Molecular FormulaC15H8N2O7
Molecular Weight328.24 g/mol
Exact Mass328.03
IUPAC Name5-hydroxy-6,7-dinitro-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccccc2)oc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c12
InChIInChI=1S/C15H8N2O7/c18-10-7-11(8-4-2-1-3-5-8)24-12-6-9(16(20)21)14(17(22)23)15(19)13(10)12/h1-7,19H
InChIKeyLTYQVFPGUWTTRP-UHFFFAOYSA-N
XLogP2.98
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one?
The IUPAC name of 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one (CID 126640967) is 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one.
What is the SMILES notation for 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one?
The canonical SMILES for 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one is O=c1cc(-c2ccccc2)oc2cc([N+](=O)[O-])c([N+](=O)[O-])c(O)c12.
What is the InChIKey of 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one?
The InChIKey is LTYQVFPGUWTTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N2O7/c18-10-7-11(8-4-2-1-3-5-8)24-12-6-9(16(20)21)14(17(22)23)15(19)13(10)12/h1-7,19H.
What are the key properties of 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one?
5-hydroxy-6,7-dinitro-2-phenylchromen-4-one has a molecular weight of 328.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-6,7-dinitro-2-phenylchromen-4-one is sourced from PubChem (CID 126640967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).