2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid

C20H16N2O3 — CID 58445900

IUPAC2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
SMILESNc1ccc2c(c1)OC1=CC(N)C=CC1=C2c1ccccc1C(=O)O
InChIInChI=1S/C20H16N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-11H,21-22H2,(H,23,24)
InChIKeyVWXSNMRTMALSHI-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.94
Rot. Bonds2

About 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid

2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid (PubChem CID 58445900) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
PubChem CID58445900
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid
SMILESNc1ccc2c(c1)OC1=CC(N)C=CC1=C2c1ccccc1C(=O)O
InChIInChI=1S/C20H16N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-11H,21-22H2,(H,23,24)
InChIKeyVWXSNMRTMALSHI-UHFFFAOYSA-N
XLogP2.94
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 142916250
2-(3,7-diamino-5,5-dimethyl-7H-benzo[b][1]benzosilin-10-yl)benzoic acid
CID 156663147
2-[14-(2-carboxyphenyl)-3,10-bis(diethylamino)-3,10-dihydrochromeno[2,3-b]xanthen-7-yl]benzoic acid
CID 132551994
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
2-(3,6-dihydroxy-3H-xanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 91343902
2-[3,6-bis(3-fluoroazetidin-1-yl)-3-methylxanthen-9-yl]benzoic acid
CID 126598703
(1Z)-2-[6-(diethylamino)-3-(diethylazaniumyl)-3H-xanthen-9-yl]benzenecarbohydrazonothioate
CID 177387657
2-[7-(4-amino-N-methylanilino)-19-hydroxy-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(22),3(12),4(9),5,7,10,13,15,17,20-decaen-13-yl]benzoic acid
CID 143870807
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
2-(3-amino-6-methylidenexanthen-9-yl)-4-propan-2-ylbenzoic acid
CID 130353490
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
methyl 4-[4-[2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoyl]piperazine-1-carbonyl]-2-diphenylphosphanylbenzoate
CID 122363379

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid?
The IUPAC name of 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid (CID 58445900) is 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid.
What is the SMILES notation for 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid?
The canonical SMILES for 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid is Nc1ccc2c(c1)OC1=CC(N)C=CC1=C2c1ccccc1C(=O)O.
What is the InChIKey of 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid?
The InChIKey is VWXSNMRTMALSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-11H,21-22H2,(H,23,24).
What are the key properties of 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid?
2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid has a molecular weight of 332.36 g/mol, XLogP of 2.94, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-diamino-3H-xanthen-9-yl)benzoic acid is sourced from PubChem (CID 58445900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).