4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one

C15H17BrN2O2 — CID 103577096

IUPAC4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
SMILESCC1CN(Cc2cc(=O)oc3cc(Br)ccc23)CC1N
InChIInChI=1S/C15H17BrN2O2/c1-9-6-18(8-13(9)17)7-10-4-15(19)20-14-5-11(16)2-3-12(10)14/h2-5,9,13H,6-8,17H2,1H3
InChIKeyZKHWWJWFAWWCAT-UHFFFAOYSA-N
MW337.22 g/mol
LogP2.33
Rot. Bonds2

About 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one

4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one (PubChem CID 103577096) has the molecular formula C15H17BrN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one.

Molecular Properties

Compound Name4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
PubChem CID103577096
Molecular FormulaC15H17BrN2O2
Molecular Weight337.22 g/mol
Exact Mass336.05
IUPAC Name4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one
SMILESCC1CN(Cc2cc(=O)oc3cc(Br)ccc23)CC1N
InChIInChI=1S/C15H17BrN2O2/c1-9-6-18(8-13(9)17)7-10-4-15(19)20-14-5-11(16)2-3-12(10)14/h2-5,9,13H,6-8,17H2,1H3
InChIKeyZKHWWJWFAWWCAT-UHFFFAOYSA-N
XLogP2.33
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
The IUPAC name of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one (CID 103577096) is 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one.
What is the SMILES notation for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
The canonical SMILES for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one is CC1CN(Cc2cc(=O)oc3cc(Br)ccc23)CC1N.
What is the InChIKey of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
The InChIKey is ZKHWWJWFAWWCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O2/c1-9-6-18(8-13(9)17)7-10-4-15(19)20-14-5-11(16)2-3-12(10)14/h2-5,9,13H,6-8,17H2,1H3.
What are the key properties of 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one?
4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one has a molecular weight of 337.22 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-7-bromochromen-2-one is sourced from PubChem (CID 103577096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).