6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid

C21H20N2O3 — CID 142916250

IUPAC6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C(C2=C3C=CC(N)C=C3Oc3cc(N)ccc32)=CC1
InChIInChI=1S/C21H20N2O3/c1-11-2-5-14(17(8-11)21(24)25)20-15-6-3-12(22)9-18(15)26-19-10-13(23)4-7-16(19)20/h3-12H,2,22-23H2,1H3,(H,24,25)
InChIKeyWGSALJSLKMFIFS-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.17
Rot. Bonds2

About 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid

6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 142916250) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID142916250
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESCC1C=C(C(=O)O)C(C2=C3C=CC(N)C=C3Oc3cc(N)ccc32)=CC1
InChIInChI=1S/C21H20N2O3/c1-11-2-5-14(17(8-11)21(24)25)20-15-6-3-12(22)9-18(15)26-19-10-13(23)4-7-16(19)20/h3-12H,2,22-23H2,1H3,(H,24,25)
InChIKeyWGSALJSLKMFIFS-UHFFFAOYSA-N
XLogP3.17
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 142916250) is 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid is CC1C=C(C(=O)O)C(C2=C3C=CC(N)C=C3Oc3cc(N)ccc32)=CC1.
What is the InChIKey of 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is WGSALJSLKMFIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-11-2-5-14(17(8-11)21(24)25)20-15-6-3-12(22)9-18(15)26-19-10-13(23)4-7-16(19)20/h3-12H,2,22-23H2,1H3,(H,24,25).
What are the key properties of 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid?
6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,6-diamino-3H-xanthen-9-yl)-3-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 142916250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).