4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate

C15H8N2O8-2 — CID 54707581

IUPAC4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
SMILESO=C([O-])c1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])cc1[O-]
InChIInChI=1S/C15H10N2O8/c18-11-6-7(4-5-8(11)14(20)21)16-13(19)12-9(15(22)23)2-1-3-10(12)17(24)25/h1-6,18H,(H,16,19)(H,20,21)(H,22,23)/p-2
InChIKeyDHBCHJPJSITNEZ-UHFFFAOYSA-L
MW344.24 g/mol
LogP-0.02
Rot. Bonds5

About 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate

4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate (PubChem CID 54707581) has the molecular formula C15H8N2O8-2 and a molecular weight of 344.24 g/mol. Its IUPAC name is 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate.

Molecular Properties

Compound Name4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
PubChem CID54707581
Molecular FormulaC15H8N2O8-2
Molecular Weight344.24 g/mol
Exact Mass344.03
IUPAC Name4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate
SMILESO=C([O-])c1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])cc1[O-]
InChIInChI=1S/C15H10N2O8/c18-11-6-7(4-5-8(11)14(20)21)16-13(19)12-9(15(22)23)2-1-3-10(12)17(24)25/h1-6,18H,(H,16,19)(H,20,21)(H,22,23)/p-2
InChIKeyDHBCHJPJSITNEZ-UHFFFAOYSA-L
XLogP-0.02
TPSA172.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
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'}

Analyze 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-carboxy-4-[(2-nitrobenzoyl)amino]phenolate
CID 54714318
2-[(4-acetylphenyl)carbamoyl]-3-nitrobenzoate
CID 3588857
2-[(3-methyl-4-nitrophenyl)carbamoyl]-6-nitrobenzoic acid
CID 4609006
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
CID 70569621
CID 70569621
calcium bis(5-benzamido-2-carboxyphenolate)
CID 54676902
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-nitro-N-[3-[(2-nitrobenzoyl)amino]phenyl]benzamide
CID 4524835
2-[(3-nitrophenyl)carbamoyl]benzoate
CID 6935895
2-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-6-nitrobenzoic acid
CID 51035704
bis(5-acetamido-2-carboxyphenolate);lead(2+)
CID 88836547
2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824

Frequently Asked Questions

What is the IUPAC name of 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate?
The IUPAC name of 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate (CID 54707581) is 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate.
What is the SMILES notation for 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate?
The canonical SMILES for 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate is O=C([O-])c1ccc(NC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])cc1[O-].
What is the InChIKey of 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate?
The InChIKey is DHBCHJPJSITNEZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H10N2O8/c18-11-6-7(4-5-8(11)14(20)21)16-13(19)12-9(15(22)23)2-1-3-10(12)17(24)25/h1-6,18H,(H,16,19)(H,20,21)(H,22,23)/p-2.
What are the key properties of 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate?
4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate has a molecular weight of 344.24 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-carboxy-6-nitrobenzoyl)amino]-2-oxidobenzoate is sourced from PubChem (CID 54707581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).