3,6-bis(methylamino)xanthen-9-one

C15H14N2O2 — CID 54135100

IUPAC3,6-bis(methylamino)xanthen-9-one
SMILESCNc1ccc2c(=O)c3ccc(NC)cc3oc2c1
InChIInChI=1S/C15H14N2O2/c1-16-9-3-5-11-13(7-9)19-14-8-10(17-2)4-6-12(14)15(11)18/h3-8,16-17H,1-2H3
InChIKeyNXCYCMQGJAPCCL-UHFFFAOYSA-N
MW254.29 g/mol
LogP3.03
Rot. Bonds2

About 3,6-bis(methylamino)xanthen-9-one

3,6-bis(methylamino)xanthen-9-one (PubChem CID 54135100) has the molecular formula C15H14N2O2 and a molecular weight of 254.29 g/mol. Its IUPAC name is 3,6-bis(methylamino)xanthen-9-one.

Molecular Properties

Compound Name3,6-bis(methylamino)xanthen-9-one
PubChem CID54135100
Molecular FormulaC15H14N2O2
Molecular Weight254.29 g/mol
Exact Mass254.11
IUPAC Name3,6-bis(methylamino)xanthen-9-one
SMILESCNc1ccc2c(=O)c3ccc(NC)cc3oc2c1
InChIInChI=1S/C15H14N2O2/c1-16-9-3-5-11-13(7-9)19-14-8-10(17-2)4-6-12(14)15(11)18/h3-8,16-17H,1-2H3
InChIKeyNXCYCMQGJAPCCL-UHFFFAOYSA-N
XLogP3.03
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(methylamino)xanthen-9-one?
The IUPAC name of 3,6-bis(methylamino)xanthen-9-one (CID 54135100) is 3,6-bis(methylamino)xanthen-9-one.
What is the SMILES notation for 3,6-bis(methylamino)xanthen-9-one?
The canonical SMILES for 3,6-bis(methylamino)xanthen-9-one is CNc1ccc2c(=O)c3ccc(NC)cc3oc2c1.
What is the InChIKey of 3,6-bis(methylamino)xanthen-9-one?
The InChIKey is NXCYCMQGJAPCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2/c1-16-9-3-5-11-13(7-9)19-14-8-10(17-2)4-6-12(14)15(11)18/h3-8,16-17H,1-2H3.
What are the key properties of 3,6-bis(methylamino)xanthen-9-one?
3,6-bis(methylamino)xanthen-9-one has a molecular weight of 254.29 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(methylamino)xanthen-9-one is sourced from PubChem (CID 54135100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).