7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile

C9H14N4 — CID 164922266

IUPAC7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile
SMILESCN1CCC(CC#N)N(C#N)CC1
InChIInChI=1S/C9H14N4/c1-12-5-3-9(2-4-10)13(8-11)7-6-12/h9H,2-3,5-7H2,1H3
InChIKeyBUDNEEGEOHUIRF-UHFFFAOYSA-N
MW178.24 g/mol
LogP0.39
Rot. Bonds1

About 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile

7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile (PubChem CID 164922266) has the molecular formula C9H14N4 and a molecular weight of 178.24 g/mol. Its IUPAC name is 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile.

Molecular Properties

Compound Name7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile
PubChem CID164922266
Molecular FormulaC9H14N4
Molecular Weight178.24 g/mol
Exact Mass178.12
IUPAC Name7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile
SMILESCN1CCC(CC#N)N(C#N)CC1
InChIInChI=1S/C9H14N4/c1-12-5-3-9(2-4-10)13(8-11)7-6-12/h9H,2-3,5-7H2,1H3
InChIKeyBUDNEEGEOHUIRF-UHFFFAOYSA-N
XLogP0.39
TPSA54.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-1-methylpiperidin-3-yl)acetonitrile
CID 105429954
2-(1-acetyl-4-methylpiperazin-2-yl)acetonitrile
CID 167064980
3-[2-(cyanomethyl)-4-methylpiperazin-1-yl]-6-azabicyclo[3.1.1]heptane-6-carbonitrile;ethane
CID 164922125
2-(3-hydroxy-1-methylpiperidin-4-yl)acetonitrile
CID 105430088
1-methylpiperidine-4-carbonitrile
CID 11789206
2-[1-(2-fluoroprop-2-enoyl)-4-methylpiperazin-2-yl]acetonitrile
CID 162736705
2-[1-(3,3-difluoropropyl)azetidin-2-yl]acetonitrile
CID 84654855
2-ethylazepane-1-carbonitrile
CID 104689791
(1,4-dimethyl-1,4-diazepan-5-yl)methanol
CID 118068301
2-[1-(2-aminoacetyl)-4-methylpiperazin-2-yl]acetonitrile
CID 164904599
1-(1-methylpiperidin-4-yl)cyclopropane-1-carbonitrile
CID 116836897
CID 91565749
CID 91565749

Frequently Asked Questions

What is the IUPAC name of 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile?
The IUPAC name of 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile (CID 164922266) is 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile.
What is the SMILES notation for 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile?
The canonical SMILES for 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile is CN1CCC(CC#N)N(C#N)CC1.
What is the InChIKey of 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile?
The InChIKey is BUDNEEGEOHUIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4/c1-12-5-3-9(2-4-10)13(8-11)7-6-12/h9H,2-3,5-7H2,1H3.
What are the key properties of 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile?
7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile has a molecular weight of 178.24 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyanomethyl)-4-methyl-1,4-diazepane-1-carbonitrile is sourced from PubChem (CID 164922266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).