(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone

C13H8FNO5 — CID 3495594

IUPAC(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone
SMILESO=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKeyRQPAUNZYTYHKHA-UHFFFAOYSA-N
MW277.21 g/mol
LogP2.38
Rot. Bonds3

About (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone

(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone (PubChem CID 3495594) has the molecular formula C13H8FNO5 and a molecular weight of 277.21 g/mol. Its IUPAC name is (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone
PubChem CID3495594
Molecular FormulaC13H8FNO5
Molecular Weight277.21 g/mol
Exact Mass277.04
IUPAC Name(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone
SMILESO=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F
InChIInChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H
InChIKeyRQPAUNZYTYHKHA-UHFFFAOYSA-N
XLogP2.38
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-(2-fluorophenyl)methanone?
The IUPAC name of (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone (CID 3495594) is (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone.
What is the SMILES notation for (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
The canonical SMILES for (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone is O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1F.
What is the InChIKey of (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
The InChIKey is RQPAUNZYTYHKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FNO5/c14-9-4-2-1-3-8(9)12(17)7-5-10(15(19)20)13(18)11(16)6-7/h1-6,16,18H.
What are the key properties of (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone?
(3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone has a molecular weight of 277.21 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-nitrophenyl)-(2-fluorophenyl)methanone is sourced from PubChem (CID 3495594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).