2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile

C9H11N3 — CID 144779766

IUPAC2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile
SMILESCC1=CCC(N)=NC(C)=C1C#N
InChIInChI=1S/C9H11N3/c1-6-3-4-9(11)12-7(2)8(6)5-10/h3H,4H2,1-2H3,(H2,11,12)
InChIKeyUUEFTRYHGYALHP-UHFFFAOYSA-N
MW161.21 g/mol
LogP1.49
Rot. Bonds

About 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile

2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile (PubChem CID 144779766) has the molecular formula C9H11N3 and a molecular weight of 161.21 g/mol. Its IUPAC name is 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile.

Molecular Properties

Compound Name2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile
PubChem CID144779766
Molecular FormulaC9H11N3
Molecular Weight161.21 g/mol
Exact Mass161.10
IUPAC Name2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile
SMILESCC1=CCC(N)=NC(C)=C1C#N
InChIInChI=1S/C9H11N3/c1-6-3-4-9(11)12-7(2)8(6)5-10/h3H,4H2,1-2H3,(H2,11,12)
InChIKeyUUEFTRYHGYALHP-UHFFFAOYSA-N
XLogP1.49
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile?
The IUPAC name of 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile (CID 144779766) is 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile.
What is the SMILES notation for 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile?
The canonical SMILES for 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile is CC1=CCC(N)=NC(C)=C1C#N.
What is the InChIKey of 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile?
The InChIKey is UUEFTRYHGYALHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3/c1-6-3-4-9(11)12-7(2)8(6)5-10/h3H,4H2,1-2H3,(H2,11,12).
What are the key properties of 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile?
2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile has a molecular weight of 161.21 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,7-dimethyl-3H-azepine-6-carbonitrile is sourced from PubChem (CID 144779766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).