(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone

C12H7FN2O5 — CID 68700767

IUPAC(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1F
InChIInChI=1S/C12H7FN2O5/c13-12-7(2-1-3-14-12)10(17)6-4-8(15(19)20)11(18)9(16)5-6/h1-5,16,18H
InChIKeyAANIGYARITUDJP-UHFFFAOYSA-N
MW278.19 g/mol
LogP1.77
Rot. Bonds3

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

(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone (PubChem CID 68700767) has the molecular formula C12H7FN2O5 and a molecular weight of 278.19 g/mol. Its IUPAC name is (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone
PubChem CID68700767
Molecular FormulaC12H7FN2O5
Molecular Weight278.19 g/mol
Exact Mass278.03
IUPAC Name(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone
SMILESO=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1F
InChIInChI=1S/C12H7FN2O5/c13-12-7(2-1-3-14-12)10(17)6-4-8(15(19)20)11(18)9(16)5-6/h1-5,16,18H
InChIKeyAANIGYARITUDJP-UHFFFAOYSA-N
XLogP1.77
TPSA113.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', '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-fluoro-3-pyridinyl)methanone?
The IUPAC name of (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone (CID 68700767) is (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone.
What is the SMILES notation for (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone?
The canonical SMILES for (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone is O=C(c1cc(O)c(O)c([N+](=O)[O-])c1)c1cccnc1F.
What is the InChIKey of (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone?
The InChIKey is AANIGYARITUDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN2O5/c13-12-7(2-1-3-14-12)10(17)6-4-8(15(19)20)11(18)9(16)5-6/h1-5,16,18H.
What are the key properties of (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone?
(3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone has a molecular weight of 278.19 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-5-nitrophenyl)-(2-fluoro-3-pyridinyl)methanone is sourced from PubChem (CID 68700767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).