(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone

C13H8FNO6 — CID 165430622

IUPAC(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
SMILESO=C(c1cc(O)cc(F)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H
InChIKeyUHVIBVZISWKHAF-UHFFFAOYSA-N
MW293.21 g/mol
LogP2.08
Rot. Bonds3

About (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone

(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone (PubChem CID 165430622) has the molecular formula C13H8FNO6 and a molecular weight of 293.21 g/mol. Its IUPAC name is (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
PubChem CID165430622
Molecular FormulaC13H8FNO6
Molecular Weight293.21 g/mol
Exact Mass293.03
IUPAC Name(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
SMILESO=C(c1cc(O)cc(F)c1)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H
InChIKeyUHVIBVZISWKHAF-UHFFFAOYSA-N
XLogP2.08
TPSA120.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.21
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone?
The IUPAC name of (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone (CID 165430622) is (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone.
What is the SMILES notation for (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone?
The canonical SMILES for (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone is O=C(c1cc(O)cc(F)c1)c1cc(O)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone?
The InChIKey is UHVIBVZISWKHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H.
What are the key properties of (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone?
(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone has a molecular weight of 293.21 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone is sourced from PubChem (CID 165430622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).