(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone

C13H8N2O7 — CID 88507733

IUPAC(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(O)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O7/c16-9-6-8(14(19)20)13(18)11(15(21)22)10(9)12(17)7-4-2-1-3-5-7/h1-6,16,18H
InChIKeyPDZCGKSAUKOJLX-UHFFFAOYSA-N
MW304.21 g/mol
LogP2.15
Rot. Bonds4

About (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone

(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone (PubChem CID 88507733) has the molecular formula C13H8N2O7 and a molecular weight of 304.21 g/mol. Its IUPAC name is (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
PubChem CID88507733
Molecular FormulaC13H8N2O7
Molecular Weight304.21 g/mol
Exact Mass304.03
IUPAC Name(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
SMILESO=C(c1ccccc1)c1c(O)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-]
InChIInChI=1S/C13H8N2O7/c16-9-6-8(14(19)20)13(18)11(15(21)22)10(9)12(17)7-4-2-1-3-5-7/h1-6,16,18H
InChIKeyPDZCGKSAUKOJLX-UHFFFAOYSA-N
XLogP2.15
TPSA143.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-hydroxyphenyl)diazenyl]-2,6-dinitrobenzene-1,3-diol
CID 136827509
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
arsoric acid;(4-hydroxy-3-nitrophenyl)-phenylmethanone
CID 160665617
λ2-plumbane;2,4,6-trinitrobenzene-1,3-diol
CID 173370701
(4-methyl-3,5-dinitrophenyl)-phenylmethanone
CID 15084102
(3,5-dimethyl-4-nitrophenyl)-phenylmethanone
CID 13265343
3,4,5-trinitro-2-phenylphenol
CID 87364984
3-benzoyl-2,4,6-trihydroxybenzoic acid
CID 154360327
[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone
CID 54017802
(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
2,4,6-trinitro-3-(2-nitrophenyl)phenol
CID 22345898
CID 158436799
CID 158436799

Frequently Asked Questions

What is the IUPAC name of (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone?
The IUPAC name of (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone (CID 88507733) is (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone.
What is the SMILES notation for (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone?
The canonical SMILES for (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone is O=C(c1ccccc1)c1c(O)cc([N+](=O)[O-])c(O)c1[N+](=O)[O-].
What is the InChIKey of (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone?
The InChIKey is PDZCGKSAUKOJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O7/c16-9-6-8(14(19)20)13(18)11(15(21)22)10(9)12(17)7-4-2-1-3-5-7/h1-6,16,18H.
What are the key properties of (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone?
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone has a molecular weight of 304.21 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone is sourced from PubChem (CID 88507733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).