2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile

C10H13N3 — CID 126755988

IUPAC2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile
SMILESCCC1C=C(C)C(C#N)=CN=C1N
InChIInChI=1S/C10H13N3/c1-3-8-4-7(2)9(5-11)6-13-10(8)12/h4,6,8H,3H2,1-2H3,(H2,12,13)
InChIKeyJJVJLDVCPYOZMT-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.74
Rot. Bonds1

About 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile

2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile (PubChem CID 126755988) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile.

Molecular Properties

Compound Name2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile
PubChem CID126755988
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC Name2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile
SMILESCCC1C=C(C)C(C#N)=CN=C1N
InChIInChI=1S/C10H13N3/c1-3-8-4-7(2)9(5-11)6-13-10(8)12/h4,6,8H,3H2,1-2H3,(H2,12,13)
InChIKeyJJVJLDVCPYOZMT-UHFFFAOYSA-N
XLogP1.74
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-6-fluoro-5-methyl-3H-azepin-2-amine
CID 126755990
2-Amino-3,6,8-trimethyl-3,4-dihydroazocine-7-carbonitrile
CID 123766880
(5E,7E)-2-amino-3,6,8-trimethyl-3,4-dihydroazocine-7-carbonitrile
CID 144779752
4-cyano-N'-methylcyclohexa-2,4-diene-1-carboximidamide
CID 164120869
(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide
CID 174363075

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile?
The IUPAC name of 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile (CID 126755988) is 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile.
What is the SMILES notation for 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile?
The canonical SMILES for 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile is CCC1C=C(C)C(C#N)=CN=C1N.
What is the InChIKey of 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile?
The InChIKey is JJVJLDVCPYOZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3/c1-3-8-4-7(2)9(5-11)6-13-10(8)12/h4,6,8H,3H2,1-2H3,(H2,12,13).
What are the key properties of 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile?
2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile has a molecular weight of 175.23 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-ethyl-5-methyl-3H-azepine-6-carbonitrile is sourced from PubChem (CID 126755988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).