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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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).