3-(butylamino)chromen-2-one

C13H15NO2 — CID 154352647

IUPAC3-(butylamino)chromen-2-one
SMILESCCCCNc1cc2ccccc2oc1=O
InChIInChI=1S/C13H15NO2/c1-2-3-8-14-11-9-10-6-4-5-7-12(10)16-13(11)15/h4-7,9,14H,2-3,8H2,1H3
InChIKeyFBCOYBMYXZQZDH-UHFFFAOYSA-N
MW217.27 g/mol
LogP3.01
Rot. Bonds4

About 3-(butylamino)chromen-2-one

3-(butylamino)chromen-2-one (PubChem CID 154352647) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-(butylamino)chromen-2-one.

Molecular Properties

Compound Name3-(butylamino)chromen-2-one
PubChem CID154352647
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-(butylamino)chromen-2-one
SMILESCCCCNc1cc2ccccc2oc1=O
InChIInChI=1S/C13H15NO2/c1-2-3-8-14-11-9-10-6-4-5-7-12(10)16-13(11)15/h4-7,9,14H,2-3,8H2,1H3
InChIKeyFBCOYBMYXZQZDH-UHFFFAOYSA-N
XLogP3.01
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)chromen-2-one?
The IUPAC name of 3-(butylamino)chromen-2-one (CID 154352647) is 3-(butylamino)chromen-2-one.
What is the SMILES notation for 3-(butylamino)chromen-2-one?
The canonical SMILES for 3-(butylamino)chromen-2-one is CCCCNc1cc2ccccc2oc1=O.
What is the InChIKey of 3-(butylamino)chromen-2-one?
The InChIKey is FBCOYBMYXZQZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-2-3-8-14-11-9-10-6-4-5-7-12(10)16-13(11)15/h4-7,9,14H,2-3,8H2,1H3.
What are the key properties of 3-(butylamino)chromen-2-one?
3-(butylamino)chromen-2-one has a molecular weight of 217.27 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)chromen-2-one is sourced from PubChem (CID 154352647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).