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

C22H16N4O10 — CID 20733128

IUPAC2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1CONc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C22H16N4O10/c27-20(17-8-7-16(26(34)35)10-19(17)22(30)31)23-13-2-4-14(5-3-13)24-36-11-12-1-6-15(25(32)33)9-18(12)21(28)29/h1-10,24H,11H2,(H,23,27)(H,28,29)(H,30,31)
InChIKeyRQXIYMNOBCLYGY-UHFFFAOYSA-N
MW496.39 g/mol
LogP3.70
Rot. Bonds10

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

2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid (PubChem CID 20733128) has the molecular formula C22H16N4O10 and a molecular weight of 496.39 g/mol. Its IUPAC name is 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
PubChem CID20733128
Molecular FormulaC22H16N4O10
Molecular Weight496.39 g/mol
Exact Mass496.09
IUPAC Name2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1CONc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1
InChIInChI=1S/C22H16N4O10/c27-20(17-8-7-16(26(34)35)10-19(17)22(30)31)23-13-2-4-14(5-3-13)24-36-11-12-1-6-15(25(32)33)9-18(12)21(28)29/h1-10,24H,11H2,(H,23,27)(H,28,29)(H,30,31)
InChIKeyRQXIYMNOBCLYGY-UHFFFAOYSA-N
XLogP3.70
TPSA211.24 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

2-[[4-[[4-[[2-(hydroperoxymethyl)-5-nitrophenyl]methoxyamino]phenyl]methyl]phenyl]carbamoyl]-4-methylbenzoic acid
CID 59935884
2-(naphthalen-2-ylcarbamoyl)-5-nitrobenzoic acid
CID 679720
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
2-[[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
CID 20733267
2-[(3,5-dichlorophenyl)carbamoyl]-4-nitrobenzoic acid
CID 126380677
bis(4-nitrophthalic acid);zirconium
CID 5176883
2-hydroxy-4-nitro-N-(4-nitrophenyl)benzamide
CID 18931505
2-[[[(2-carboxy-5-nitrobenzoyl)amino]methylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733039
2-[[4-[4-[(2-carboxy-5-phenylbenzoyl)amino]phenoxy]anilino]oxymethyl]-4-phenylbenzoic acid
CID 20733347
2-[[3-[(2-carboxy-5-nitrobenzoyl)amino]propylamino]oxymethyl]-4-nitrobenzoic acid
CID 20733065
2-(2-methylpropanoylamino)-5-nitrobenzoic acid
CID 16770490
N-(4-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 43377429

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid (CID 20733128) is 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1CONc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid?
The InChIKey is RQXIYMNOBCLYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O10/c27-20(17-8-7-16(26(34)35)10-19(17)22(30)31)23-13-2-4-14(5-3-13)24-36-11-12-1-6-15(25(32)33)9-18(12)21(28)29/h1-10,24H,11H2,(H,23,27)(H,28,29)(H,30,31).
What are the key properties of 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid?
2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid has a molecular weight of 496.39 g/mol, XLogP of 3.70, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-carboxy-4-nitrobenzoyl)amino]anilino]oxymethyl]-5-nitrobenzoic acid is sourced from PubChem (CID 20733128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).