5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid

C14H9N3O7 — CID 2259918

IUPAC5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N3O7/c18-13(15-8-2-1-3-9(6-8)16(21)22)11-5-4-10(17(23)24)7-12(11)14(19)20/h1-7H,(H,15,18)(H,19,20)
InChIKeyLMRXQWROITWHQN-UHFFFAOYSA-N
MW331.24 g/mol
LogP2.45
Rot. Bonds5

About 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid

5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid (PubChem CID 2259918) has the molecular formula C14H9N3O7 and a molecular weight of 331.24 g/mol. Its IUPAC name is 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid
PubChem CID2259918
Molecular FormulaC14H9N3O7
Molecular Weight331.24 g/mol
Exact Mass331.04
IUPAC Name5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H9N3O7/c18-13(15-8-2-1-3-9(6-8)16(21)22)11-5-4-10(17(23)24)7-12(11)14(19)20/h1-7H,(H,15,18)(H,19,20)
InChIKeyLMRXQWROITWHQN-UHFFFAOYSA-N
XLogP2.45
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 52.45
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid?
The IUPAC name of 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid (CID 2259918) is 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid?
The canonical SMILES for 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid?
The InChIKey is LMRXQWROITWHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O7/c18-13(15-8-2-1-3-9(6-8)16(21)22)11-5-4-10(17(23)24)7-12(11)14(19)20/h1-7H,(H,15,18)(H,19,20).
What are the key properties of 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid?
5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid has a molecular weight of 331.24 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(3-nitrophenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 2259918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).