1-(5-amino-1H-imidazol-2-yl)hexan-1-one

C9H15N3O — CID 174269725

IUPAC1-(5-amino-1H-imidazol-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1ncc(N)[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-7(13)9-11-6-8(10)12-9/h6H,2-5,10H2,1H3,(H,11,12)
InChIKeyBFPTWMDYOUUXRB-UHFFFAOYSA-N
MW181.24 g/mol
LogP1.75
Rot. Bonds5

About 1-(5-amino-1H-imidazol-2-yl)hexan-1-one

1-(5-amino-1H-imidazol-2-yl)hexan-1-one (PubChem CID 174269725) has the molecular formula C9H15N3O and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(5-amino-1H-imidazol-2-yl)hexan-1-one.

Molecular Properties

Compound Name1-(5-amino-1H-imidazol-2-yl)hexan-1-one
PubChem CID174269725
Molecular FormulaC9H15N3O
Molecular Weight181.24 g/mol
Exact Mass181.12
IUPAC Name1-(5-amino-1H-imidazol-2-yl)hexan-1-one
SMILESCCCCCC(=O)c1ncc(N)[nH]1
InChIInChI=1S/C9H15N3O/c1-2-3-4-5-7(13)9-11-6-8(10)12-9/h6H,2-5,10H2,1H3,(H,11,12)
InChIKeyBFPTWMDYOUUXRB-UHFFFAOYSA-N
XLogP1.75
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-amino-1H-imidazol-2-yl)-3-oxopropanoic acid
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1-(5-amino-1H-pyrazol-4-yl)nonan-1-one
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1-(5-amino-1H-pyrazol-4-yl)heptan-1-one
CID 65360495
2-butoxy-1H-imidazol-5-amine
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1-pyrazin-2-ylhexan-1-one
CID 22507174
CID 10875803
CID 10875803
1-(1-aminoimidazol-2-yl)hexan-1-one
CID 174269723
1-(2-amino-1,3-thiazol-4-yl)hexan-1-one
CID 102530242
1-[3,5-di(tetradecanoyl)phenyl]hexadecan-1-one
CID 15726207
1-[3,5-di(dodecanoyl)phenyl]tetradecan-1-one
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CID 59518381

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1H-imidazol-2-yl)hexan-1-one?
The IUPAC name of 1-(5-amino-1H-imidazol-2-yl)hexan-1-one (CID 174269725) is 1-(5-amino-1H-imidazol-2-yl)hexan-1-one.
What is the SMILES notation for 1-(5-amino-1H-imidazol-2-yl)hexan-1-one?
The canonical SMILES for 1-(5-amino-1H-imidazol-2-yl)hexan-1-one is CCCCCC(=O)c1ncc(N)[nH]1.
What is the InChIKey of 1-(5-amino-1H-imidazol-2-yl)hexan-1-one?
The InChIKey is BFPTWMDYOUUXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O/c1-2-3-4-5-7(13)9-11-6-8(10)12-9/h6H,2-5,10H2,1H3,(H,11,12).
What are the key properties of 1-(5-amino-1H-imidazol-2-yl)hexan-1-one?
1-(5-amino-1H-imidazol-2-yl)hexan-1-one has a molecular weight of 181.24 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1H-imidazol-2-yl)hexan-1-one is sourced from PubChem (CID 174269725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).