1H-imidazole-5-carbonitrile;hydrate

C4H5N3O — CID 172852238

IUPAC1H-imidazole-5-carbonitrile;hydrate
SMILESN#Cc1cnc[nH]1.O
InChIInChI=1S/C4H3N3.H2O/c5-1-4-2-6-3-7-4;/h2-3H,(H,6,7);1H2
InChIKeyQDTMKDUGTOUXGU-UHFFFAOYSA-N
MW111.10 g/mol
LogP-0.54
Rot. Bonds

About 1H-imidazole-5-carbonitrile;hydrate

1H-imidazole-5-carbonitrile;hydrate (PubChem CID 172852238) has the molecular formula C4H5N3O and a molecular weight of 111.10 g/mol. Its IUPAC name is 1H-imidazole-5-carbonitrile;hydrate.

Molecular Properties

Compound Name1H-imidazole-5-carbonitrile;hydrate
PubChem CID172852238
Molecular FormulaC4H5N3O
Molecular Weight111.10 g/mol
Exact Mass111.04
IUPAC Name1H-imidazole-5-carbonitrile;hydrate
SMILESN#Cc1cnc[nH]1.O
InChIInChI=1S/C4H3N3.H2O/c5-1-4-2-6-3-7-4;/h2-3H,(H,6,7);1H2
InChIKeyQDTMKDUGTOUXGU-UHFFFAOYSA-N
XLogP-0.54
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.10
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazole-5-carbonitrile;hydrate?
The IUPAC name of 1H-imidazole-5-carbonitrile;hydrate (CID 172852238) is 1H-imidazole-5-carbonitrile;hydrate.
What is the SMILES notation for 1H-imidazole-5-carbonitrile;hydrate?
The canonical SMILES for 1H-imidazole-5-carbonitrile;hydrate is N#Cc1cnc[nH]1.O.
What is the InChIKey of 1H-imidazole-5-carbonitrile;hydrate?
The InChIKey is QDTMKDUGTOUXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3N3.H2O/c5-1-4-2-6-3-7-4;/h2-3H,(H,6,7);1H2.
What are the key properties of 1H-imidazole-5-carbonitrile;hydrate?
1H-imidazole-5-carbonitrile;hydrate has a molecular weight of 111.10 g/mol, XLogP of -0.54, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole-5-carbonitrile;hydrate is sourced from PubChem (CID 172852238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).