1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile

C9H11N3O2 — CID 130633053

IUPAC1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile
SMILESN#Cc1nccn1CC1(CO)COC1
InChIInChI=1S/C9H11N3O2/c10-3-8-11-1-2-12(8)4-9(5-13)6-14-7-9/h1-2,13H,4-7H2
InChIKeyCLSVDFIFTPVZKI-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.24
Rot. Bonds3

About 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile

1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile (PubChem CID 130633053) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile
PubChem CID130633053
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile
SMILESN#Cc1nccn1CC1(CO)COC1
InChIInChI=1S/C9H11N3O2/c10-3-8-11-1-2-12(8)4-9(5-13)6-14-7-9/h1-2,13H,4-7H2
InChIKeyCLSVDFIFTPVZKI-UHFFFAOYSA-N
XLogP-0.24
TPSA71.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile?
The IUPAC name of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile (CID 130633053) is 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile.
What is the SMILES notation for 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile?
The canonical SMILES for 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile is N#Cc1nccn1CC1(CO)COC1.
What is the InChIKey of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile?
The InChIKey is CLSVDFIFTPVZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-3-8-11-1-2-12(8)4-9(5-13)6-14-7-9/h1-2,13H,4-7H2.
What are the key properties of 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile?
1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile has a molecular weight of 193.21 g/mol, XLogP of -0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)oxetan-3-yl]methyl]imidazole-2-carbonitrile is sourced from PubChem (CID 130633053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).