4-amino-1-(5-bromo-3-pyridinyl)butan-2-one

C9H11BrN2O — CID 116550854

IUPAC4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
SMILESNCCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C9H11BrN2O/c10-8-3-7(5-12-6-8)4-9(13)1-2-11/h3,5-6H,1-2,4,11H2
InChIKeyZTTOYOUFCOBUKB-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.30
Rot. Bonds4

About 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one

4-amino-1-(5-bromo-3-pyridinyl)butan-2-one (PubChem CID 116550854) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
PubChem CID116550854
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
SMILESNCCC(=O)Cc1cncc(Br)c1
InChIInChI=1S/C9H11BrN2O/c10-8-3-7(5-12-6-8)4-9(13)1-2-11/h3,5-6H,1-2,4,11H2
InChIKeyZTTOYOUFCOBUKB-UHFFFAOYSA-N
XLogP1.30
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-3-pyridinyl)-4-methylsulfanylbutan-2-one
CID 105128936
1-(5-bromo-3-pyridinyl)-5-methoxypentan-2-one
CID 104798951
1-(5-bromo-3-pyridinyl)-3-(2,6-difluorophenyl)propan-2-one
CID 115801231
1-(5-bromo-3-pyridinyl)-3-pyridin-4-ylpropan-2-one
CID 104798805
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(5-bromo-3-pyridinyl)-3-tert-butylsulfanylpropan-2-one
CID 104798962
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
1-(5-bromo-3-pyridinyl)-3-(4-chlorophenoxy)propan-2-one
CID 105128853
1-(1-aminocyclopropyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116576762
1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
CID 116589928
2-[(5-bromo-3-pyridinyl)methylsulfonyl]ethanamine
CID 104814000
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one?
The IUPAC name of 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one (CID 116550854) is 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one.
What is the SMILES notation for 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one?
The canonical SMILES for 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one is NCCC(=O)Cc1cncc(Br)c1.
What is the InChIKey of 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one?
The InChIKey is ZTTOYOUFCOBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c10-8-3-7(5-12-6-8)4-9(13)1-2-11/h3,5-6H,1-2,4,11H2.
What are the key properties of 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one?
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one has a molecular weight of 243.10 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromo-3-pyridinyl)butan-2-one is sourced from PubChem (CID 116550854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).