4-hydroxyazepane-1-carbonitrile

C7H12N2O — CID 131020835

IUPAC4-hydroxyazepane-1-carbonitrile
SMILESN#CN1CCCC(O)CC1
InChIInChI=1S/C7H12N2O/c8-6-9-4-1-2-7(10)3-5-9/h7,10H,1-5H2
InChIKeyOMXXLGPCEZEGCJ-UHFFFAOYSA-N
MW140.19 g/mol
LogP0.31
Rot. Bonds

About 4-hydroxyazepane-1-carbonitrile

4-hydroxyazepane-1-carbonitrile (PubChem CID 131020835) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is 4-hydroxyazepane-1-carbonitrile.

Molecular Properties

Compound Name4-hydroxyazepane-1-carbonitrile
PubChem CID131020835
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name4-hydroxyazepane-1-carbonitrile
SMILESN#CN1CCCC(O)CC1
InChIInChI=1S/C7H12N2O/c8-6-9-4-1-2-7(10)3-5-9/h7,10H,1-5H2
InChIKeyOMXXLGPCEZEGCJ-UHFFFAOYSA-N
XLogP0.31
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyazepane-1-carbonitrile?
The IUPAC name of 4-hydroxyazepane-1-carbonitrile (CID 131020835) is 4-hydroxyazepane-1-carbonitrile.
What is the SMILES notation for 4-hydroxyazepane-1-carbonitrile?
The canonical SMILES for 4-hydroxyazepane-1-carbonitrile is N#CN1CCCC(O)CC1.
What is the InChIKey of 4-hydroxyazepane-1-carbonitrile?
The InChIKey is OMXXLGPCEZEGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O/c8-6-9-4-1-2-7(10)3-5-9/h7,10H,1-5H2.
What are the key properties of 4-hydroxyazepane-1-carbonitrile?
4-hydroxyazepane-1-carbonitrile has a molecular weight of 140.19 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyazepane-1-carbonitrile is sourced from PubChem (CID 131020835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).