2-ethylhept-6-ynenitrile

C9H13N — CID 25268245

IUPAC2-ethylhept-6-ynenitrile
SMILESC#CCCCC(C#N)CC
InChIInChI=1S/C9H13N/c1-3-5-6-7-9(4-2)8-10/h1,9H,4-7H2,2H3
InChIKeyHJKAIKQTIRBNAD-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.34
Rot. Bonds4

About 2-ethylhept-6-ynenitrile

2-ethylhept-6-ynenitrile (PubChem CID 25268245) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-ethylhept-6-ynenitrile.

Molecular Properties

Compound Name2-ethylhept-6-ynenitrile
PubChem CID25268245
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-ethylhept-6-ynenitrile
SMILESC#CCCCC(C#N)CC
InChIInChI=1S/C9H13N/c1-3-5-6-7-9(4-2)8-10/h1,9H,4-7H2,2H3
InChIKeyHJKAIKQTIRBNAD-UHFFFAOYSA-N
XLogP2.34
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

decane-2,3,7-tricarbonitrile
CID 175423203
7-ethylpentadeca-1,8-diyne
CID 91350029
2-ethyloct-7-enenitrile
CID 87482647
2-ethyl-4-(methylideneamino)butanenitrile
CID 122461150
methyl 2-cyanohept-6-ynoate
CID 15179027
5-ethylundeca-1,6-diyne
CID 173151584
2-ethylpentanenitrile;phosphoric acid;hydrate
CID 87127750
6-methyldodec-1-yne
CID 123369200
2-ethylhept-5-enenitrile
CID 123154860
(6S,7S)-dodeca-1,11-diyne-6,7-diamine
CID 166838571
chloro 4-cyanohexanoate
CID 174347302
2-butylheptanedinitrile
CID 175152726

Frequently Asked Questions

What is the IUPAC name of 2-ethylhept-6-ynenitrile?
The IUPAC name of 2-ethylhept-6-ynenitrile (CID 25268245) is 2-ethylhept-6-ynenitrile.
What is the SMILES notation for 2-ethylhept-6-ynenitrile?
The canonical SMILES for 2-ethylhept-6-ynenitrile is C#CCCCC(C#N)CC.
What is the InChIKey of 2-ethylhept-6-ynenitrile?
The InChIKey is HJKAIKQTIRBNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-5-6-7-9(4-2)8-10/h1,9H,4-7H2,2H3.
What are the key properties of 2-ethylhept-6-ynenitrile?
2-ethylhept-6-ynenitrile has a molecular weight of 135.21 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhept-6-ynenitrile is sourced from PubChem (CID 25268245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).