2-(1H-imidazol-5-ylmethyl)butanal

C8H12N2O — CID 121486226

IUPAC2-(1H-imidazol-5-ylmethyl)butanal
SMILESCCC(C=O)Cc1cnc[nH]1
InChIInChI=1S/C8H12N2O/c1-2-7(5-11)3-8-4-9-6-10-8/h4-7H,2-3H2,1H3,(H,9,10)
InChIKeyJCNOFKWVEHBKMO-UHFFFAOYSA-N
MW152.20 g/mol
LogP1.18
Rot. Bonds4

About 2-(1H-imidazol-5-ylmethyl)butanal

2-(1H-imidazol-5-ylmethyl)butanal (PubChem CID 121486226) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-(1H-imidazol-5-ylmethyl)butanal.

Molecular Properties

Compound Name2-(1H-imidazol-5-ylmethyl)butanal
PubChem CID121486226
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-(1H-imidazol-5-ylmethyl)butanal
SMILESCCC(C=O)Cc1cnc[nH]1
InChIInChI=1S/C8H12N2O/c1-2-7(5-11)3-8-4-9-6-10-8/h4-7H,2-3H2,1H3,(H,9,10)
InChIKeyJCNOFKWVEHBKMO-UHFFFAOYSA-N
XLogP1.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(1H-imidazol-5-yl)propanal;dihydrochloride
CID 87164507
2-amino-3-(1H-imidazol-5-yl)propanal;hydrate;hydrochloride
CID 155928075
5-(2,3-dimethylbutyl)-1H-imidazole
CID 149460105
4-(1H-imidazol-5-ylmethyl)-2,2-dimethylhexan-3-one
CID 59395904
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
(2R)-1-(1H-imidazol-5-yl)propan-2-amine chloride
CID 53313193
1-(1H-imidazol-5-yl)pentan-2-amine
CID 84752942
2-(1H-imidazol-5-yl)acetaldehyde;hydrochloride
CID 86735846
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307
ethyl formate;5-ethyl-1H-imidazole
CID 175286438
5-[(E)-4-ethyl-2-propyloct-3-enyl]-1H-imidazole
CID 66660241

Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-5-ylmethyl)butanal?
The IUPAC name of 2-(1H-imidazol-5-ylmethyl)butanal (CID 121486226) is 2-(1H-imidazol-5-ylmethyl)butanal.
What is the SMILES notation for 2-(1H-imidazol-5-ylmethyl)butanal?
The canonical SMILES for 2-(1H-imidazol-5-ylmethyl)butanal is CCC(C=O)Cc1cnc[nH]1.
What is the InChIKey of 2-(1H-imidazol-5-ylmethyl)butanal?
The InChIKey is JCNOFKWVEHBKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O/c1-2-7(5-11)3-8-4-9-6-10-8/h4-7H,2-3H2,1H3,(H,9,10).
What are the key properties of 2-(1H-imidazol-5-ylmethyl)butanal?
2-(1H-imidazol-5-ylmethyl)butanal has a molecular weight of 152.20 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-5-ylmethyl)butanal is sourced from PubChem (CID 121486226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).