4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid

C21H13ClN2O6 — CID 163824457

IUPAC4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILESNc1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(Cl)c(=NO)cc-3oc2c1
InChIInChI=1S/C21H13ClN2O6/c22-15-7-14-18(8-16(15)24-29)30-17-6-10(23)2-4-12(17)19(14)11-3-1-9(20(25)26)5-13(11)21(27)28/h1-8,29H,23H2,(H,25,26)(H,27,28)
InChIKeyUNHQZNUONZJDAO-UHFFFAOYSA-N
MW424.80 g/mol
LogP4.13
Rot. Bonds3

About 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid

4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid (PubChem CID 163824457) has the molecular formula C21H13ClN2O6 and a molecular weight of 424.80 g/mol. Its IUPAC name is 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
PubChem CID163824457
Molecular FormulaC21H13ClN2O6
Molecular Weight424.80 g/mol
Exact Mass424.05
IUPAC Name4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid
SMILESNc1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(Cl)c(=NO)cc-3oc2c1
InChIInChI=1S/C21H13ClN2O6/c22-15-7-14-18(8-16(15)24-29)30-17-6-10(23)2-4-12(17)19(14)11-3-1-9(20(25)26)5-13(11)21(27)28/h1-8,29H,23H2,(H,25,26)(H,27,28)
InChIKeyUNHQZNUONZJDAO-UHFFFAOYSA-N
XLogP4.13
TPSA146.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.80
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-amino-6-methyliminoxanthen-9-yl)-5-[2-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoyl]amino]ethylcarbamoyl]-3,6-dichlorobenzoic acid
CID 89386259
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
4-[4-[[[4-[[[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxy-2,5-dichlorobenzoyl]amino]methyl]benzoyl]amino]methyl]-6-hydroxy-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 20755947
4-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 171382467
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
4-[2-chloro-6-hydroxy-7-(8-methyl-15,16-dioxatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaen-1-yl)-3-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 11635916
2-(3-amino-6-iminoxanthen-9-yl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxyacetyl]benzoic acid
CID 160884186
4-acetamido-1-[4-(3-amino-6-iminoxanthen-9-yl)-3-carboxybenzoyl]piperidine-4-carboxylic acid
CID 20758511
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)terephthalic acid
CID 70693171
2-[3-ethylimino-2-methyl-6-(methylamino)xanthen-9-yl]-5-(2,2,3-trimethylbutylcarbamoyl)benzoic acid
CID 167320712

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid (CID 163824457) is 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid is Nc1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3cc(Cl)c(=NO)cc-3oc2c1.
What is the InChIKey of 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is UNHQZNUONZJDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O6/c22-15-7-14-18(8-16(15)24-29)30-17-6-10(23)2-4-12(17)19(14)11-3-1-9(20(25)26)5-13(11)21(27)28/h1-8,29H,23H2,(H,25,26)(H,27,28).
What are the key properties of 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid?
4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 424.80 g/mol, XLogP of 4.13, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-2-chloro-3-hydroxyiminoxanthen-9-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 163824457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).