2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one

C15H11NO6 — CID 137253741

IUPAC2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO6/c1-8-6-12(17)15(20)13(18)7-11(8)14(19)9-2-4-10(5-3-9)16(21)22/h2-7H,1H3,(H2,17,18,20)
InChIKeyDUMGAOFMGANHKP-UHFFFAOYSA-N
MW301.25 g/mol
LogP1.91
Rot. Bonds3

About 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 137253741) has the molecular formula C15H11NO6 and a molecular weight of 301.25 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one
PubChem CID137253741
Molecular FormulaC15H11NO6
Molecular Weight301.25 g/mol
Exact Mass301.06
IUPAC Name2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11NO6/c1-8-6-12(17)15(20)13(18)7-11(8)14(19)9-2-4-10(5-3-9)16(21)22/h2-7H,1H3,(H2,17,18,20)
InChIKeyDUMGAOFMGANHKP-UHFFFAOYSA-N
XLogP1.91
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.25
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-4-nitrophenyl)-phenylmethanone
CID 12846491
(2-hydroxy-4-methoxyphenyl)-(4-nitrophenyl)methanone
CID 14241911
2,3-dihydroxy-6-methyl-5-(3-naphthalen-2-ylbenzoyl)cyclohepta-2,4,6-trien-1-one
CID 137119476
2-(4-nitrobenzoyl)terephthalate
CID 4534019
4-(4-nitrobenzoyl)benzoate
CID 6943506
2-hydroxy-5-(4-nitrobenzoyl)benzoic acid
CID 151278706
2,3-dihydroxy-6-methyl-5-(3-naphthalen-1-ylbenzoyl)cyclohepta-2,4,6-trien-1-one
CID 137119475
(1,4-dihydroxy-3-methylnaphthalen-2-yl)-(4-nitrophenyl)methanone
CID 91036142
(2-bromo-4-chlorophenyl)-(4-nitrophenyl)methanone
CID 68537792
(4-fluoro-2-methyl-5-nitrophenyl)-phenylmethanone
CID 163843120
1-(2-methyl-4-nitrophenyl)ethanone
CID 13043891
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one (CID 137253741) is 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is DUMGAOFMGANHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO6/c1-8-6-12(17)15(20)13(18)7-11(8)14(19)9-2-4-10(5-3-9)16(21)22/h2-7H,1H3,(H2,17,18,20).
What are the key properties of 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 301.25 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-methyl-5-(4-nitrobenzoyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 137253741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).