5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid

C15H10N2O8 — CID 177311055

IUPAC5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Cc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O8/c18-14(19)10-6-8(1-3-12(10)16(22)23)5-9-2-4-13(17(24)25)11(7-9)15(20)21/h1-4,6-7H,5H2,(H,18,19)(H,20,21)
InChIKeyMHAZGXXRVIKDFO-UHFFFAOYSA-N
MW346.25 g/mol
LogP2.49
Rot. Bonds6

About 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid

5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid (PubChem CID 177311055) has the molecular formula C15H10N2O8 and a molecular weight of 346.25 g/mol. Its IUPAC name is 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
PubChem CID177311055
Molecular FormulaC15H10N2O8
Molecular Weight346.25 g/mol
Exact Mass346.04
IUPAC Name5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Cc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H10N2O8/c18-14(19)10-6-8(1-3-12(10)16(22)23)5-9-2-4-13(17(24)25)11(7-9)15(20)21/h1-4,6-7H,5H2,(H,18,19)(H,20,21)
InChIKeyMHAZGXXRVIKDFO-UHFFFAOYSA-N
XLogP2.49
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.25
LogP ≤ 52.49
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

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2-nitro-5-(2-phenylacetyl)benzoic acid
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5-[(4-chlorophenyl)methoxy]-2-nitrobenzoic acid
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(3-carboxy-4-nitrophenyl)-trimethylazanium
CID 50991259
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5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
CID 91046691
CID 91046691
5-[(3,3-dimethylmorpholin-4-yl)methyl]-2-nitrobenzoic acid
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benzene;2-nitrobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid (CID 177311055) is 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid is O=C(O)c1cc(Cc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid?
The InChIKey is MHAZGXXRVIKDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O8/c18-14(19)10-6-8(1-3-12(10)16(22)23)5-9-2-4-13(17(24)25)11(7-9)15(20)21/h1-4,6-7H,5H2,(H,18,19)(H,20,21).
What are the key properties of 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid?
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid has a molecular weight of 346.25 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid is sourced from PubChem (CID 177311055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).