3-amino-4-(tert-butylamino)chromen-2-one

C13H16N2O2 — CID 779846

IUPAC3-amino-4-(tert-butylamino)chromen-2-one
SMILESCC(C)(C)Nc1c(N)c(=O)oc2ccccc12
InChIInChI=1S/C13H16N2O2/c1-13(2,3)15-11-8-6-4-5-7-9(8)17-12(16)10(11)14/h4-7,15H,14H2,1-3H3
InChIKeyITEZBZVSGUBGSI-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.59
Rot. Bonds1

About 3-amino-4-(tert-butylamino)chromen-2-one

3-amino-4-(tert-butylamino)chromen-2-one (PubChem CID 779846) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-4-(tert-butylamino)chromen-2-one.

Molecular Properties

Compound Name3-amino-4-(tert-butylamino)chromen-2-one
PubChem CID779846
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-amino-4-(tert-butylamino)chromen-2-one
SMILESCC(C)(C)Nc1c(N)c(=O)oc2ccccc12
InChIInChI=1S/C13H16N2O2/c1-13(2,3)15-11-8-6-4-5-7-9(8)17-12(16)10(11)14/h4-7,15H,14H2,1-3H3
InChIKeyITEZBZVSGUBGSI-UHFFFAOYSA-N
XLogP2.59
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(tert-butylamino)chromen-2-one?
The IUPAC name of 3-amino-4-(tert-butylamino)chromen-2-one (CID 779846) is 3-amino-4-(tert-butylamino)chromen-2-one.
What is the SMILES notation for 3-amino-4-(tert-butylamino)chromen-2-one?
The canonical SMILES for 3-amino-4-(tert-butylamino)chromen-2-one is CC(C)(C)Nc1c(N)c(=O)oc2ccccc12.
What is the InChIKey of 3-amino-4-(tert-butylamino)chromen-2-one?
The InChIKey is ITEZBZVSGUBGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)15-11-8-6-4-5-7-9(8)17-12(16)10(11)14/h4-7,15H,14H2,1-3H3.
What are the key properties of 3-amino-4-(tert-butylamino)chromen-2-one?
3-amino-4-(tert-butylamino)chromen-2-one has a molecular weight of 232.28 g/mol, XLogP of 2.59, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(tert-butylamino)chromen-2-one is sourced from PubChem (CID 779846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).