9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate

C20H12NO5- — CID 54712934

IUPAC9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)cc1C(=O)O
InChIInChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)/p-1
InChIKeyUQERWVCWWZALRG-UHFFFAOYSA-M
MW346.32 g/mol
LogP2.92
Rot. Bonds2

About 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate

9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate (PubChem CID 54712934) has the molecular formula C20H12NO5- and a molecular weight of 346.32 g/mol. Its IUPAC name is 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate.

Molecular Properties

Compound Name9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
PubChem CID54712934
Molecular FormulaC20H12NO5-
Molecular Weight346.32 g/mol
Exact Mass346.07
IUPAC Name9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate
SMILESNc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)cc1C(=O)O
InChIInChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)/p-1
InChIKeyUQERWVCWWZALRG-UHFFFAOYSA-M
XLogP2.92
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798
sodium 6-oxo-9-phenylxanthen-3-olate
CID 20719195
9-[4-(aminocarbamothioylamino)-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 71774705
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
disodium;iodomethane;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 134067319
9-(3-methoxycarbonylnaphthalen-2-yl)-6-oxoxanthen-3-olate
CID 101365060
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
9-[2-carboxy-4-(2-sulfanylethylcarbamothioylamino)phenyl]-6-oxoxanthen-3-olate
CID 101432956
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
6-hydroxy-9-phenylxanthen-3-one
CID 2818392
2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
CID 71490024

Frequently Asked Questions

What is the IUPAC name of 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate?
The IUPAC name of 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate (CID 54712934) is 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate.
What is the SMILES notation for 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate?
The canonical SMILES for 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate is Nc1ccc(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)cc1C(=O)O.
What is the InChIKey of 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate?
The InChIKey is UQERWVCWWZALRG-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H13NO5/c21-16-6-1-10(7-15(16)20(24)25)19-13-4-2-11(22)8-17(13)26-18-9-12(23)3-5-14(18)19/h1-9,22H,21H2,(H,24,25)/p-1.
What are the key properties of 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate?
9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate has a molecular weight of 346.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-amino-3-carboxyphenyl)-6-oxoxanthen-3-olate is sourced from PubChem (CID 54712934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).