3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one

C16H10N2O7 — CID 141110186

IUPAC3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one
SMILESCc1cc2c(=O)c(-c3ccc(O)c([N+](=O)[O-])c3)coc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O7/c1-8-4-10-15(6-12(8)17(21)22)25-7-11(16(10)20)9-2-3-14(19)13(5-9)18(23)24/h2-7,19H,1H3
InChIKeyAFJZIEHYOKXKBV-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.29
Rot. Bonds3

About 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one

3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one (PubChem CID 141110186) has the molecular formula C16H10N2O7 and a molecular weight of 342.26 g/mol. Its IUPAC name is 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one.

Molecular Properties

Compound Name3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one
PubChem CID141110186
Molecular FormulaC16H10N2O7
Molecular Weight342.26 g/mol
Exact Mass342.05
IUPAC Name3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one
SMILESCc1cc2c(=O)c(-c3ccc(O)c([N+](=O)[O-])c3)coc2cc1[N+](=O)[O-]
InChIInChI=1S/C16H10N2O7/c1-8-4-10-15(6-12(8)17(21)22)25-7-11(16(10)20)9-2-3-14(19)13(5-9)18(23)24/h2-7,19H,1H3
InChIKeyAFJZIEHYOKXKBV-UHFFFAOYSA-N
XLogP3.29
TPSA136.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.29
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 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one?
The IUPAC name of 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one (CID 141110186) is 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one.
What is the SMILES notation for 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one?
The canonical SMILES for 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one is Cc1cc2c(=O)c(-c3ccc(O)c([N+](=O)[O-])c3)coc2cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one?
The InChIKey is AFJZIEHYOKXKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O7/c1-8-4-10-15(6-12(8)17(21)22)25-7-11(16(10)20)9-2-3-14(19)13(5-9)18(23)24/h2-7,19H,1H3.
What are the key properties of 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one?
3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one has a molecular weight of 342.26 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-nitrophenyl)-6-methyl-7-nitrochromen-4-one is sourced from PubChem (CID 141110186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).