3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one

C12H17BrN2O — CID 116556893

IUPAC3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
SMILESCCCCC(N)C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-2-3-4-11(14)12(16)6-9-5-10(13)8-15-7-9/h5,7-8,11H,2-4,6,14H2,1H3
InChIKeyXNOFUAAWQMCQOP-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.47
Rot. Bonds6

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

3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one (PubChem CID 116556893) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
PubChem CID116556893
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one
SMILESCCCCC(N)C(=O)Cc1cncc(Br)c1
InChIInChI=1S/C12H17BrN2O/c1-2-3-4-11(14)12(16)6-9-5-10(13)8-15-7-9/h5,7-8,11H,2-4,6,14H2,1H3
InChIKeyXNOFUAAWQMCQOP-UHFFFAOYSA-N
XLogP2.47
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(5-bromo-3-pyridinyl)hex-5-en-2-one
CID 116607112
3-amino-1-(5-bromo-2-pyridinyl)heptan-2-one
CID 116556867
1-(5-bromo-3-pyridinyl)-3-hydroxy-4-methylpentan-2-one
CID 103455295
1-(5-bromo-3-pyridinyl)-3-methoxypentan-2-one
CID 116707295
1-(5-bromo-3-pyridinyl)octan-2-amine
CID 105036807
4-amino-1-(5-bromo-3-pyridinyl)-5-methylhexan-2-one
CID 116606465
1-(5-bromo-3-pyridinyl)hexan-3-amine
CID 104799822
1-(3-amino-5-bromophenyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116597271
1-(5-bromo-3-pyridinyl)-3-propan-2-ylsulfanylpropan-2-one
CID 104798958
5-bromopyridin-3-amine;1-(5-bromo-3-pyridinyl)-3-methylbutan-2-one;carbanide;ethane;iodoethane;2-methylpropanoyl chloride;triiodovanadium
CID 159559590
4-amino-1-(5-bromo-3-pyridinyl)butan-2-one
CID 116550854
5-(5-bromo-3-pyridinyl)pentan-2-amine
CID 104811907

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one?
The IUPAC name of 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one (CID 116556893) is 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one.
What is the SMILES notation for 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one?
The canonical SMILES for 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one is CCCCC(N)C(=O)Cc1cncc(Br)c1.
What is the InChIKey of 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one?
The InChIKey is XNOFUAAWQMCQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-2-3-4-11(14)12(16)6-9-5-10(13)8-15-7-9/h5,7-8,11H,2-4,6,14H2,1H3.
What are the key properties of 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one?
3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one has a molecular weight of 285.19 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-bromo-3-pyridinyl)heptan-2-one is sourced from PubChem (CID 116556893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).