6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one

C30H22N2O10 — CID 157444606

IUPAC6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccc(O)cc21.O=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccc(O)cc21
InChIInChI=1S/2C15H11NO5/c2*17-11-4-5-14-12(7-11)13(18)8-15(21-14)9-2-1-3-10(6-9)16(19)20/h2*1-7,15,17H,8H2
InChIKeyBSBOCHRETPMYPT-UHFFFAOYSA-N
MW570.51 g/mol
LogP6.01
Rot. Bonds4

About 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one

6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one (PubChem CID 157444606) has the molecular formula C30H22N2O10 and a molecular weight of 570.51 g/mol. Its IUPAC name is 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
PubChem CID157444606
Molecular FormulaC30H22N2O10
Molecular Weight570.51 g/mol
Exact Mass570.13
IUPAC Name6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccc(O)cc21.O=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccc(O)cc21
InChIInChI=1S/2C15H11NO5/c2*17-11-4-5-14-12(7-11)13(18)8-15(21-14)9-2-1-3-10(6-9)16(19)20/h2*1-7,15,17H,8H2
InChIKeyBSBOCHRETPMYPT-UHFFFAOYSA-N
XLogP6.01
TPSA179.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.51
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

6-hydroxy-2-(4-nitrophenyl)-2,3-dihydrochromen-4-one
CID 158863463
2-(3-nitrophenyl)-2,3-dihydrochromen-4-one
CID 10084425
(2S)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 77105169
2-(3-nitrophenyl)-3,4-dihydro-2H-chromene-4,6-diol
CID 158773048
6-bromo-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 114674234
7-hydroxy-2-(3-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 620596
6-hydroxy-2-(3-pyridin-2-yloxyphenyl)-2,3-dihydrochromen-4-one
CID 69016686
3-(3-nitrophenyl)-3,4-dihydropyrano[4,3-b]quinolin-1-one
CID 102134787
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
6-bromo-2-(3-iodophenyl)-2,3-dihydrochromen-4-one
CID 114283242
(2S)-6-bromo-2-phenyl-2,3-dihydrochromen-4-one
CID 71059551
4-oxo-2-phenyl-2,3-dihydrochromene-6-carboxylic acid
CID 5270553

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one (CID 157444606) is 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one is O=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccc(O)cc21.O=C1CC(c2cccc([N+](=O)[O-])c2)Oc2ccc(O)cc21.
What is the InChIKey of 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one?
The InChIKey is BSBOCHRETPMYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11NO5/c2*17-11-4-5-14-12(7-11)13(18)8-15(21-14)9-2-1-3-10(6-9)16(19)20/h2*1-7,15,17H,8H2.
What are the key properties of 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one?
6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one has a molecular weight of 570.51 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-(3-nitrophenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 157444606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).