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

C17H13NO9 — CID 91016864

IUPAC5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C17H13NO9/c1-25-11-3-7(4-12(26-2)15(11)21)17-14(18(23)24)16(22)13-9(20)5-8(19)6-10(13)27-17/h3-6,19-21H,1-2H3
InChIKeyDJOVLUFXOCOLQM-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.50
Rot. Bonds4

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

5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one (PubChem CID 91016864) has the molecular formula C17H13NO9 and a molecular weight of 375.29 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one
PubChem CID91016864
Molecular FormulaC17H13NO9
Molecular Weight375.29 g/mol
Exact Mass375.06
IUPAC Name5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one
SMILESCOc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[N+](=O)[O-])cc(OC)c1O
InChIInChI=1S/C17H13NO9/c1-25-11-3-7(4-12(26-2)15(11)21)17-14(18(23)24)16(22)13-9(20)5-8(19)6-10(13)27-17/h3-6,19-21H,1-2H3
InChIKeyDJOVLUFXOCOLQM-UHFFFAOYSA-N
XLogP2.50
TPSA152.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

4-(5,7-dihydroxy-3-methoxy-4-oxochromen-2-yl)-2-hydroxy-6-methoxyphenolate
CID 90658078
3-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromen-4-one
CID 162918736
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
3,5,6-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromen-4-one
CID 141478271
3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 5281672
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
[2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl] sulfate;hydron
CID 173104909
5,7-dihydroxy-3-propan-2-yloxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CID 171457615
7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-methoxychromen-4-one
CID 69325736
5,7-dihydroxy-2-(4-nitrophenyl)-4-oxochromene-3-carboxylic acid
CID 14791390
3,5,7-trihydroxy-2-[3-methoxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 72551449

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one (CID 91016864) is 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2[N+](=O)[O-])cc(OC)c1O.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one?
The InChIKey is DJOVLUFXOCOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO9/c1-25-11-3-7(4-12(26-2)15(11)21)17-14(18(23)24)16(22)13-9(20)5-8(19)6-10(13)27-17/h3-6,19-21H,1-2H3.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one?
5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one has a molecular weight of 375.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-nitrochromen-4-one is sourced from PubChem (CID 91016864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).