6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one

C15H19BrN2O2 — CID 62478178

IUPAC6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1CCCC1CCCN1
InChIInChI=1S/C15H19BrN2O2/c16-11-5-6-14-13(9-11)18(15(19)10-20-14)8-2-4-12-3-1-7-17-12/h5-6,9,12,17H,1-4,7-8,10H2
InChIKeyAPIBTHPUJBEXAJ-UHFFFAOYSA-N
MW339.23 g/mol
LogP2.71
Rot. Bonds4

About 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one

6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one (PubChem CID 62478178) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
PubChem CID62478178
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(Br)cc2N1CCCC1CCCN1
InChIInChI=1S/C15H19BrN2O2/c16-11-5-6-14-13(9-11)18(15(19)10-20-14)8-2-4-12-3-1-7-17-12/h5-6,9,12,17H,1-4,7-8,10H2
InChIKeyAPIBTHPUJBEXAJ-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-bromo-1-(2-pyrrolidin-2-ylethyl)-3,4-dihydroquinoxalin-2-one
CID 117030909
4-(2-piperidin-2-ylethyl)-1,4-benzoxazin-3-one
CID 61348095
4-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)butanenitrile
CID 43153008
6-bromo-4-(3-methoxypropyl)-1,4-benzoxazin-3-one
CID 23148519
6-amino-4-(piperidin-2-ylmethyl)-1,4-benzoxazin-3-one
CID 115209200
5-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)-2,2-dimethylpentanenitrile
CID 65257426
2-(6-bromo-3-oxo-1,4-benzoxazin-4-yl)acetaldehyde
CID 62024846
6-bromo-4-cyclopentyl-1,4-benzoxazin-3-one
CID 117007506
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
2-(3-pyrrolidin-2-ylpropyl)-4H-isoquinoline-1,3-dione
CID 62478350
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one (CID 62478178) is 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one is O=C1COc2ccc(Br)cc2N1CCCC1CCCN1.
What is the InChIKey of 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is APIBTHPUJBEXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c16-11-5-6-14-13(9-11)18(15(19)10-20-14)8-2-4-12-3-1-7-17-12/h5-6,9,12,17H,1-4,7-8,10H2.
What are the key properties of 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one?
6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 339.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-(3-pyrrolidin-2-ylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 62478178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).