5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile

C7H5N3O — CID 14986207

IUPAC5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile
SMILESN#Cc1nc[nH]c1C#CCO
InChIInChI=1S/C7H5N3O/c8-4-7-6(2-1-3-11)9-5-10-7/h5,11H,3H2,(H,9,10)
InChIKeyQDDRNNSDTXRGMN-UHFFFAOYSA-N
MW147.14 g/mol
LogP-0.37
Rot. Bonds

About 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile

5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile (PubChem CID 14986207) has the molecular formula C7H5N3O and a molecular weight of 147.14 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile
PubChem CID14986207
Molecular FormulaC7H5N3O
Molecular Weight147.14 g/mol
Exact Mass147.04
IUPAC Name5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile
SMILESN#Cc1nc[nH]c1C#CCO
InChIInChI=1S/C7H5N3O/c8-4-7-6(2-1-3-11)9-5-10-7/h5,11H,3H2,(H,9,10)
InChIKeyQDDRNNSDTXRGMN-UHFFFAOYSA-N
XLogP-0.37
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.14
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile (CID 14986207) is 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile is N#Cc1nc[nH]c1C#CCO.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile?
The InChIKey is QDDRNNSDTXRGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O/c8-4-7-6(2-1-3-11)9-5-10-7/h5,11H,3H2,(H,9,10).
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile?
5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile has a molecular weight of 147.14 g/mol, XLogP of -0.37, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-1H-imidazole-4-carbonitrile is sourced from PubChem (CID 14986207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).