3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one

C15H14BrNO3 — CID 59939081

IUPAC3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3c(Br)c2c1CN
InChIInChI=1S/C15H14BrNO3/c1-6-4-10(18)20-14-7(2)15-12(13(16)11(6)14)9(5-17)8(3)19-15/h4H,5,17H2,1-3H3
InChIKeyMUFQIXXFAGSJDF-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.69
Rot. Bonds1

About 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one

3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one (PubChem CID 59939081) has the molecular formula C15H14BrNO3 and a molecular weight of 336.19 g/mol. Its IUPAC name is 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one
PubChem CID59939081
Molecular FormulaC15H14BrNO3
Molecular Weight336.19 g/mol
Exact Mass335.02
IUPAC Name3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)cc(C)c3c(Br)c2c1CN
InChIInChI=1S/C15H14BrNO3/c1-6-4-10(18)20-14-7(2)15-12(13(16)11(6)14)9(5-17)8(3)19-15/h4H,5,17H2,1-3H3
InChIKeyMUFQIXXFAGSJDF-UHFFFAOYSA-N
XLogP3.69
TPSA69.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-9-ethyl-2,5-dimethylfuro[3,2-g]chromen-7-one
CID 59103381
3-(5-aminopentyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 89134120
5-(aminomethyl)-6-hydroxy-4-methylchromen-2-one
CID 12857252
3-[2-(2-aminoethoxy)ethoxymethyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 15461706
3-[[3-(3-aminopropylamino)propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11588794
3-(butoxymethyl)-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59925675
3-[[3-[4-(3-aminopropylamino)butylamino]propylamino]methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 11711918
9-(aminomethyl)-2,3,5,6-tetramethylfuro[3,2-g]chromen-7-one
CID 54380904
4,10-dimethylpyrano[2,3-f]chromene-2,8-dione
CID 1234115
ethane-1,2-diamine;2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 174817988
3-[(4-benzylpiperazin-1-yl)methyl]-2,5,9-trimethylfuro[3,2-g]chromen-7-one
CID 59939080
2,5,9-trimethyl-3-phenylfuro[3,2-g]chromen-7-one
CID 907369

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The IUPAC name of 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one (CID 59939081) is 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one.
What is the SMILES notation for 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The canonical SMILES for 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one is Cc1oc2c(C)c3oc(=O)cc(C)c3c(Br)c2c1CN.
What is the InChIKey of 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
The InChIKey is MUFQIXXFAGSJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3/c1-6-4-10(18)20-14-7(2)15-12(13(16)11(6)14)9(5-17)8(3)19-15/h4H,5,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one?
3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one has a molecular weight of 336.19 g/mol, XLogP of 3.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-bromo-2,5,9-trimethylfuro[3,2-g]chromen-7-one is sourced from PubChem (CID 59939081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).