3-amino-7-(4-methylcyclohexyl)chromen-2-one

C16H19NO2 — CID 121320510

IUPAC3-amino-7-(4-methylcyclohexyl)chromen-2-one
SMILESCC1CCC(c2ccc3cc(N)c(=O)oc3c2)CC1
InChIInChI=1S/C16H19NO2/c1-10-2-4-11(5-3-10)12-6-7-13-8-14(17)16(18)19-15(13)9-12/h6-11H,2-5,17H2,1H3
InChIKeyRRJOUPMWBPPPSO-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.67
Rot. Bonds1

About 3-amino-7-(4-methylcyclohexyl)chromen-2-one

3-amino-7-(4-methylcyclohexyl)chromen-2-one (PubChem CID 121320510) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 3-amino-7-(4-methylcyclohexyl)chromen-2-one.

Molecular Properties

Compound Name3-amino-7-(4-methylcyclohexyl)chromen-2-one
PubChem CID121320510
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name3-amino-7-(4-methylcyclohexyl)chromen-2-one
SMILESCC1CCC(c2ccc3cc(N)c(=O)oc3c2)CC1
InChIInChI=1S/C16H19NO2/c1-10-2-4-11(5-3-10)12-6-7-13-8-14(17)16(18)19-15(13)9-12/h6-11H,2-5,17H2,1H3
InChIKeyRRJOUPMWBPPPSO-UHFFFAOYSA-N
XLogP3.67
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-7-(4-methylcyclohexyl)chromen-2-one?
The IUPAC name of 3-amino-7-(4-methylcyclohexyl)chromen-2-one (CID 121320510) is 3-amino-7-(4-methylcyclohexyl)chromen-2-one.
What is the SMILES notation for 3-amino-7-(4-methylcyclohexyl)chromen-2-one?
The canonical SMILES for 3-amino-7-(4-methylcyclohexyl)chromen-2-one is CC1CCC(c2ccc3cc(N)c(=O)oc3c2)CC1.
What is the InChIKey of 3-amino-7-(4-methylcyclohexyl)chromen-2-one?
The InChIKey is RRJOUPMWBPPPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-10-2-4-11(5-3-10)12-6-7-13-8-14(17)16(18)19-15(13)9-12/h6-11H,2-5,17H2,1H3.
What are the key properties of 3-amino-7-(4-methylcyclohexyl)chromen-2-one?
3-amino-7-(4-methylcyclohexyl)chromen-2-one has a molecular weight of 257.33 g/mol, XLogP of 3.67, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(4-methylcyclohexyl)chromen-2-one is sourced from PubChem (CID 121320510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).