diphenylbismuthanyl 2-nitrobenzoate

C19H14BiNO4 — CID 138974203

IUPACdiphenylbismuthanyl 2-nitrobenzoate
SMILESO=C(O[Bi](c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.2C6H5.Bi/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;/h1-4H,(H,9,10);2*1-5H;/q;;;+1/p-1
InChIKeyHQFIFCZTVKSLMV-UHFFFAOYSA-M
MW529.30 g/mol
LogP2.56
Rot. Bonds5

About diphenylbismuthanyl 2-nitrobenzoate

diphenylbismuthanyl 2-nitrobenzoate (PubChem CID 138974203) has the molecular formula C19H14BiNO4 and a molecular weight of 529.30 g/mol. Its IUPAC name is diphenylbismuthanyl 2-nitrobenzoate.

Molecular Properties

Compound Namediphenylbismuthanyl 2-nitrobenzoate
PubChem CID138974203
Molecular FormulaC19H14BiNO4
Molecular Weight529.30 g/mol
Exact Mass529.07
IUPAC Namediphenylbismuthanyl 2-nitrobenzoate
SMILESO=C(O[Bi](c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H5NO4.2C6H5.Bi/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;/h1-4H,(H,9,10);2*1-5H;/q;;;+1/p-1
InChIKeyHQFIFCZTVKSLMV-UHFFFAOYSA-M
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.30
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-nitrobenzoyl) 2-nitrobenzoate
CID 548654
benzene;2-nitrobenzoic acid
CID 19891435
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
sodium;hydride;2-nitrobenzoic acid
CID 173210089
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
(2-nitrobenzoyl) 2-(hydroxyamino)benzoate
CID 175536573
(4-chlorophenyl) 2-nitrobenzoate
CID 914136
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
3-(2-nitrobenzoyl)oxybenzoic acid
CID 54854764
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744

Frequently Asked Questions

What is the IUPAC name of diphenylbismuthanyl 2-nitrobenzoate?
The IUPAC name of diphenylbismuthanyl 2-nitrobenzoate (CID 138974203) is diphenylbismuthanyl 2-nitrobenzoate.
What is the SMILES notation for diphenylbismuthanyl 2-nitrobenzoate?
The canonical SMILES for diphenylbismuthanyl 2-nitrobenzoate is O=C(O[Bi](c1ccccc1)c1ccccc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of diphenylbismuthanyl 2-nitrobenzoate?
The InChIKey is HQFIFCZTVKSLMV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5NO4.2C6H5.Bi/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1-2-4-6-5-3-1;/h1-4H,(H,9,10);2*1-5H;/q;;;+1/p-1.
What are the key properties of diphenylbismuthanyl 2-nitrobenzoate?
diphenylbismuthanyl 2-nitrobenzoate has a molecular weight of 529.30 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diphenylbismuthanyl 2-nitrobenzoate is sourced from PubChem (CID 138974203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).