5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid

C21H14N2O8 — CID 137455752

IUPAC5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H14N2O8/c24-20(25)18-10-14(22(27)28)6-8-16(18)17-9-7-15(23(29)30)11-19(17)21(26)31-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25)
InChIKeyBHYIKWZMAJHBKO-UHFFFAOYSA-N
MW422.35 g/mol
LogP4.23
Rot. Bonds7

About 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid

5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid (PubChem CID 137455752) has the molecular formula C21H14N2O8 and a molecular weight of 422.35 g/mol. Its IUPAC name is 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
PubChem CID137455752
Molecular FormulaC21H14N2O8
Molecular Weight422.35 g/mol
Exact Mass422.08
IUPAC Name5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1
InChIInChI=1S/C21H14N2O8/c24-20(25)18-10-14(22(27)28)6-8-16(18)17-9-7-15(23(29)30)11-19(17)21(26)31-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25)
InChIKeyBHYIKWZMAJHBKO-UHFFFAOYSA-N
XLogP4.23
TPSA149.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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CID 88636598
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CID 54123792
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
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benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
(4-nitrophenyl)methyl 2-hydroxy-4-nitrobenzoate
CID 3091025
(4-nitrophenyl)methyl 2-benzoylbenzoate
CID 4601461
(3-fluorophenyl)methyl 2-amino-5-nitrobenzoate
CID 17487524
benzyl 2-(2-fluoro-4-nitrophenyl)-1,3-oxazole-4-carboxylate
CID 46201431
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485
(4-chlorophenyl)methyl 2-hydroxy-5-nitrobenzoate
CID 3482319
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CID 78917092

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid?
The IUPAC name of 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid (CID 137455752) is 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid.
What is the SMILES notation for 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid?
The canonical SMILES for 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1-c1ccc([N+](=O)[O-])cc1C(=O)OCc1ccccc1.
What is the InChIKey of 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid?
The InChIKey is BHYIKWZMAJHBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O8/c24-20(25)18-10-14(22(27)28)6-8-16(18)17-9-7-15(23(29)30)11-19(17)21(26)31-12-13-4-2-1-3-5-13/h1-11H,12H2,(H,24,25).
What are the key properties of 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid?
5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid has a molecular weight of 422.35 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(4-nitro-2-phenylmethoxycarbonylphenyl)benzoic acid is sourced from PubChem (CID 137455752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).