(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone

C13H9NO5 — CID 6914595

IUPAC(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKeyICLKAUQIPVFHOI-UHFFFAOYSA-N
MW259.22 g/mol
LogP2.24
Rot. Bonds3

About (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone

(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone (PubChem CID 6914595) has the molecular formula C13H9NO5 and a molecular weight of 259.22 g/mol. Its IUPAC name is (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone
PubChem CID6914595
Molecular FormulaC13H9NO5
Molecular Weight259.22 g/mol
Exact Mass259.05
IUPAC Name(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H
InChIKeyICLKAUQIPVFHOI-UHFFFAOYSA-N
XLogP2.24
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.22
LogP ≤ 52.24
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-2-nitrophenyl)-phenylmethanone?
The IUPAC name of (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone (CID 6914595) is (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone?
The canonical SMILES for (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone is O=C(c1ccccc1)c1ccc(O)c(O)c1[N+](=O)[O-].
What is the InChIKey of (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone?
The InChIKey is ICLKAUQIPVFHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO5/c15-10-7-6-9(11(13(10)17)14(18)19)12(16)8-4-2-1-3-5-8/h1-7,15,17H.
What are the key properties of (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone?
(3,4-dihydroxy-2-nitrophenyl)-phenylmethanone has a molecular weight of 259.22 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-2-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 6914595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).