[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone

C20H12N2O12 — CID 54017802

IUPAC[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone
SMILESO=C(c1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2O)cc1)c1cc([N+](=O)[O-])c(O)c(O)c1O
InChIInChI=1S/C20H12N2O12/c23-13(9-5-11(21(31)32)17(27)19(29)15(9)25)7-1-2-8(4-3-7)14(24)10-6-12(22(33)34)18(28)20(30)16(10)26/h1-6,25-30H
InChIKeyKWUMPOHPFZRMME-UHFFFAOYSA-N
MW472.32 g/mol
LogP2.20
Rot. Bonds6

About [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone

[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone (PubChem CID 54017802) has the molecular formula C20H12N2O12 and a molecular weight of 472.32 g/mol. Its IUPAC name is [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone
PubChem CID54017802
Molecular FormulaC20H12N2O12
Molecular Weight472.32 g/mol
Exact Mass472.04
IUPAC Name[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone
SMILESO=C(c1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2O)cc1)c1cc([N+](=O)[O-])c(O)c(O)c1O
InChIInChI=1S/C20H12N2O12/c23-13(9-5-11(21(31)32)17(27)19(29)15(9)25)7-1-2-8(4-3-7)14(24)10-6-12(22(33)34)18(28)20(30)16(10)26/h1-6,25-30H
InChIKeyKWUMPOHPFZRMME-UHFFFAOYSA-N
XLogP2.20
TPSA241.80 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500472.32
LogP ≤ 52.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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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Related Compounds

(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
cobalt;2,4,6-trinitrophenol
CID 88826081
(3,6-dihydroxy-2,4-dinitrophenyl)-phenylmethanone
CID 88507733
4-(methylamino)-2,6-dinitrophenol
CID 5483985
2-(4-nitrobenzoyl)terephthalate
CID 4534019
(2-chloro-4-fluoro-5-nitrophenyl)-phenylmethanone
CID 18314505
2,4,6-trinitrobenzene-1,3-diol
CID 20534541
acetic acid;(2-nitrophenyl)-phenylmethanone
CID 172806545
methanimine;(2-nitrophenyl)-phenylmethanone
CID 174799548
2-hydroxy-3,5-dinitrobenzoic acid
CID 11873
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one
CID 137253741

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone?
The IUPAC name of [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone (CID 54017802) is [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone?
The canonical SMILES for [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone is O=C(c1ccc(C(=O)c2cc([N+](=O)[O-])c(O)c(O)c2O)cc1)c1cc([N+](=O)[O-])c(O)c(O)c1O.
What is the InChIKey of [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone?
The InChIKey is KWUMPOHPFZRMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N2O12/c23-13(9-5-11(21(31)32)17(27)19(29)15(9)25)7-1-2-8(4-3-7)14(24)10-6-12(22(33)34)18(28)20(30)16(10)26/h1-6,25-30H.
What are the key properties of [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone?
[4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone has a molecular weight of 472.32 g/mol, XLogP of 2.20, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4-trihydroxy-5-nitrobenzoyl)phenyl]-(2,3,4-trihydroxy-5-nitrophenyl)methanone is sourced from PubChem (CID 54017802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).