1,4-dimethyl-1,4-diazepane-2-carbonitrile

C8H15N3 — CID 71757191

IUPAC1,4-dimethyl-1,4-diazepane-2-carbonitrile
SMILESCN1CCCN(C)C(C#N)C1
InChIInChI=1S/C8H15N3/c1-10-4-3-5-11(2)8(6-9)7-10/h8H,3-5,7H2,1-2H3
InChIKeyYYISHFQLPFEQOM-UHFFFAOYSA-N
MW153.23 g/mol
LogP0.15
Rot. Bonds

About 1,4-dimethyl-1,4-diazepane-2-carbonitrile

1,4-dimethyl-1,4-diazepane-2-carbonitrile (PubChem CID 71757191) has the molecular formula C8H15N3 and a molecular weight of 153.23 g/mol. Its IUPAC name is 1,4-dimethyl-1,4-diazepane-2-carbonitrile.

Molecular Properties

Compound Name1,4-dimethyl-1,4-diazepane-2-carbonitrile
PubChem CID71757191
Molecular FormulaC8H15N3
Molecular Weight153.23 g/mol
Exact Mass153.13
IUPAC Name1,4-dimethyl-1,4-diazepane-2-carbonitrile
SMILESCN1CCCN(C)C(C#N)C1
InChIInChI=1S/C8H15N3/c1-10-4-3-5-11(2)8(6-9)7-10/h8H,3-5,7H2,1-2H3
InChIKeyYYISHFQLPFEQOM-UHFFFAOYSA-N
XLogP0.15
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.23
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-1,4-diazepane-2-carbonitrile?
The IUPAC name of 1,4-dimethyl-1,4-diazepane-2-carbonitrile (CID 71757191) is 1,4-dimethyl-1,4-diazepane-2-carbonitrile.
What is the SMILES notation for 1,4-dimethyl-1,4-diazepane-2-carbonitrile?
The canonical SMILES for 1,4-dimethyl-1,4-diazepane-2-carbonitrile is CN1CCCN(C)C(C#N)C1.
What is the InChIKey of 1,4-dimethyl-1,4-diazepane-2-carbonitrile?
The InChIKey is YYISHFQLPFEQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3/c1-10-4-3-5-11(2)8(6-9)7-10/h8H,3-5,7H2,1-2H3.
What are the key properties of 1,4-dimethyl-1,4-diazepane-2-carbonitrile?
1,4-dimethyl-1,4-diazepane-2-carbonitrile has a molecular weight of 153.23 g/mol, XLogP of 0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-1,4-diazepane-2-carbonitrile is sourced from PubChem (CID 71757191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).