2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid

C17H14N4O10 — CID 20733039

IUPAC2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1CONCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C17H14N4O10/c22-15(14-6-11(21(29)30)2-4-13(14)17(25)26)18-8-19-31-7-9-5-10(20(27)28)1-3-12(9)16(23)24/h1-6,19H,7-8H2,(H,18,22)(H,23,24)(H,25,26)
InChIKeyUVDLOJLQNPMKRP-UHFFFAOYSA-N
MW434.32 g/mol
LogP1.31
Rot. Bonds10

About 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid

2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid (PubChem CID 20733039) has the molecular formula C17H14N4O10 and a molecular weight of 434.32 g/mol. Its IUPAC name is 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
PubChem CID20733039
Molecular FormulaC17H14N4O10
Molecular Weight434.32 g/mol
Exact Mass434.07
IUPAC Name2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1CONCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C17H14N4O10/c22-15(14-6-11(21(29)30)2-4-13(14)17(25)26)18-8-19-31-7-9-5-10(20(27)28)1-3-12(9)16(23)24/h1-6,19H,7-8H2,(H,18,22)(H,23,24)(H,25,26)
InChIKeyUVDLOJLQNPMKRP-UHFFFAOYSA-N
XLogP1.31
TPSA211.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733065
2-[[[(2-carboxy-5-methoxycarbonylbenzoyl)amino]methylamino]oxymethyl]-4-methoxycarbonylbenzoic acid
CID 20733037
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
CID 20733128
2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-(cyclopentylcarbamoyl)-4-nitrobenzoic acid
CID 110839554
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
4-nitro-2-prop-2-enoxycarbonylbenzoic acid
CID 54278485

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid (CID 20733039) is 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1CONCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid?
The InChIKey is UVDLOJLQNPMKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O10/c22-15(14-6-11(21(29)30)2-4-13(14)17(25)26)18-8-19-31-7-9-5-10(20(27)28)1-3-12(9)16(23)24/h1-6,19H,7-8H2,(H,18,22)(H,23,24)(H,25,26).
What are the key properties of 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid?
2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid has a molecular weight of 434.32 g/mol, XLogP of 1.31, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid is sourced from PubChem (CID 20733039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).