2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid

C19H18N4O10 — CID 20733065

IUPAC2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1CONCCCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C19H18N4O10/c24-17(16-9-13(23(31)32)3-5-15(16)19(27)28)20-6-1-7-21-33-10-11-8-12(22(29)30)2-4-14(11)18(25)26/h2-5,8-9,21H,1,6-7,10H2,(H,20,24)(H,25,26)(H,27,28)
InChIKeyWBBZBPADFTWDIP-UHFFFAOYSA-N
MW462.37 g/mol
LogP1.74
Rot. Bonds12

About 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid

2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid (PubChem CID 20733065) has the molecular formula C19H18N4O10 and a molecular weight of 462.37 g/mol. Its IUPAC name is 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
PubChem CID20733065
Molecular FormulaC19H18N4O10
Molecular Weight462.37 g/mol
Exact Mass462.10
IUPAC Name2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1CONCCCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C19H18N4O10/c24-17(16-9-13(23(31)32)3-5-15(16)19(27)28)20-6-1-7-21-33-10-11-8-12(22(29)30)2-4-14(11)18(25)26/h2-5,8-9,21H,1,6-7,10H2,(H,20,24)(H,25,26)(H,27,28)
InChIKeyWBBZBPADFTWDIP-UHFFFAOYSA-N
XLogP1.74
TPSA211.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733039
2-(butylcarbamoyl)-5-nitrobenzoic acid
CID 110839262
2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
bis(4-nitrophthalic acid);zirconium
CID 5176883
5-[(2-methoxy-4-nitrobenzoyl)amino]pentanoic acid
CID 104783294
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
2-methoxy-4-nitro-N-(3-sulfamoylpropyl)benzamide
CID 104783902
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-methyl-N-[3-(methylamino)propyl]-5-nitrobenzamide;hydrochloride
CID 119430057
2-amino-N-(3-ethoxypropyl)-5-nitrobenzamide
CID 22467524
N-(2-bromoethyl)-2-methoxy-4-nitrobenzamide
CID 104783551
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid?
The IUPAC name of 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid (CID 20733065) is 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1CONCCCNC(=O)c1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid?
The InChIKey is WBBZBPADFTWDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O10/c24-17(16-9-13(23(31)32)3-5-15(16)19(27)28)20-6-1-7-21-33-10-11-8-12(22(29)30)2-4-14(11)18(25)26/h2-5,8-9,21H,1,6-7,10H2,(H,20,24)(H,25,26)(H,27,28).
What are the key properties of 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid?
2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid has a molecular weight of 462.37 g/mol, XLogP of 1.74, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid is sourced from PubChem (CID 20733065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).