7-ethyl-4,5-dihydroazocine-2-carbonitrile

C10H12N2 — CID 123680264

IUPAC7-ethyl-4,5-dihydroazocine-2-carbonitrile
SMILESCCC1=CCCC=C(C#N)/N=C\1
InChIInChI=1S/C10H12N2/c1-2-9-5-3-4-6-10(7-11)12-8-9/h5-6,8H,2-4H2,1H3/b9-5?,10-6?,12-8-
InChIKeyZZOIUZIAJLMFLH-QEWGPIITSA-N
MW160.22 g/mol
LogP2.59
Rot. Bonds1

About 7-ethyl-4,5-dihydroazocine-2-carbonitrile

7-ethyl-4,5-dihydroazocine-2-carbonitrile (PubChem CID 123680264) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 7-ethyl-4,5-dihydroazocine-2-carbonitrile.

Molecular Properties

Compound Name7-ethyl-4,5-dihydroazocine-2-carbonitrile
PubChem CID123680264
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name7-ethyl-4,5-dihydroazocine-2-carbonitrile
SMILESCCC1=CCCC=C(C#N)/N=C\1
InChIInChI=1S/C10H12N2/c1-2-9-5-3-4-6-10(7-11)12-8-9/h5-6,8H,2-4H2,1H3/b9-5?,10-6?,12-8-
InChIKeyZZOIUZIAJLMFLH-QEWGPIITSA-N
XLogP2.59
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4,5-dihydroazocine-2-carbonitrile?
The IUPAC name of 7-ethyl-4,5-dihydroazocine-2-carbonitrile (CID 123680264) is 7-ethyl-4,5-dihydroazocine-2-carbonitrile.
What is the SMILES notation for 7-ethyl-4,5-dihydroazocine-2-carbonitrile?
The canonical SMILES for 7-ethyl-4,5-dihydroazocine-2-carbonitrile is CCC1=CCCC=C(C#N)/N=C\1.
What is the InChIKey of 7-ethyl-4,5-dihydroazocine-2-carbonitrile?
The InChIKey is ZZOIUZIAJLMFLH-QEWGPIITSA-N. The full InChI is InChI=1S/C10H12N2/c1-2-9-5-3-4-6-10(7-11)12-8-9/h5-6,8H,2-4H2,1H3/b9-5?,10-6?,12-8-.
What are the key properties of 7-ethyl-4,5-dihydroazocine-2-carbonitrile?
7-ethyl-4,5-dihydroazocine-2-carbonitrile has a molecular weight of 160.22 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4,5-dihydroazocine-2-carbonitrile is sourced from PubChem (CID 123680264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).