5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one

C15H9NO7 — CID 121230902

IUPAC5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c([N+](=O)[O-])oc2cc(O)cc(O)c12
InChIInChI=1S/C15H9NO7/c17-8-3-1-7(2-4-8)12-14(20)13-10(19)5-9(18)6-11(13)23-15(12)16(21)22/h1-6,17-19H
InChIKeyXWKQYZWOKXSJOA-UHFFFAOYSA-N
MW315.24 g/mol
LogP2.48
Rot. Bonds2

About 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one

5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one (PubChem CID 121230902) has the molecular formula C15H9NO7 and a molecular weight of 315.24 g/mol. Its IUPAC name is 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one
PubChem CID121230902
Molecular FormulaC15H9NO7
Molecular Weight315.24 g/mol
Exact Mass315.04
IUPAC Name5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one
SMILESO=c1c(-c2ccc(O)cc2)c([N+](=O)[O-])oc2cc(O)cc(O)c12
InChIInChI=1S/C15H9NO7/c17-8-3-1-7(2-4-8)12-14(20)13-10(19)5-9(18)6-11(13)23-15(12)16(21)22/h1-6,17-19H
InChIKeyXWKQYZWOKXSJOA-UHFFFAOYSA-N
XLogP2.48
TPSA134.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
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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Related Compounds

methyl 5,7-dihydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15598743
3,5,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one;zinc
CID 175939811
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methylchromen-4-one
CID 15661821
7-hydroxy-3-(4-hydroxyphenyl)-2,5-dimethylchromen-4-one
CID 91171920
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-2-(hydroxymethyl)chromen-4-one
CID 175840956
5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid
CID 14791390
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 175755297
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
CID 66722646
CID 66722646
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-propan-2-yloxychromen-4-one
CID 139505486
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2-methylpropan-2-yl)oxy]chromen-4-one
CID 139505378
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one (CID 121230902) is 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one is O=c1c(-c2ccc(O)cc2)c([N+](=O)[O-])oc2cc(O)cc(O)c12.
What is the InChIKey of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one?
The InChIKey is XWKQYZWOKXSJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO7/c17-8-3-1-7(2-4-8)12-14(20)13-10(19)5-9(18)6-11(13)23-15(12)16(21)22/h1-6,17-19H.
What are the key properties of 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one?
5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one has a molecular weight of 315.24 g/mol, XLogP of 2.48, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-(4-hydroxyphenyl)-2-nitrochromen-4-one is sourced from PubChem (CID 121230902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).