7-(2-cyanoethyl)tridecanedinitrile

C16H25N3 — CID 122418945

IUPAC7-(2-cyanoethyl)tridecanedinitrile
SMILESN#CCCCCCC(CCC#N)CCCCCC#N
InChIInChI=1S/C16H25N3/c17-13-7-3-1-5-10-16(12-9-15-19)11-6-2-4-8-14-18/h16H,1-12H2
InChIKeyNQMMGYUODSFKGD-UHFFFAOYSA-N
MW259.40 g/mol
LogP4.85
Rot. Bonds12

About 7-(2-cyanoethyl)tridecanedinitrile

7-(2-cyanoethyl)tridecanedinitrile (PubChem CID 122418945) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 7-(2-cyanoethyl)tridecanedinitrile.

Molecular Properties

Compound Name7-(2-cyanoethyl)tridecanedinitrile
PubChem CID122418945
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name7-(2-cyanoethyl)tridecanedinitrile
SMILESN#CCCCCCC(CCC#N)CCCCCC#N
InChIInChI=1S/C16H25N3/c17-13-7-3-1-5-10-16(12-9-15-19)11-6-2-4-8-14-18/h16H,1-12H2
InChIKeyNQMMGYUODSFKGD-UHFFFAOYSA-N
XLogP4.85
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hexyltridecanenitrile
CID 129015600
3-(cyanomethyl)octanedinitrile
CID 122418868
henicosanedinitrile
CID 87345062
(4S)-4-(hydroxymethyl)tetradecanenitrile
CID 134853842
(3S)-heptane-1,3,7-tricarbonitrile
CID 167132993
6,6-diaminohexanenitrile
CID 19597239
6-methylheptanenitrile
CID 22036153
10,11-dihydroxyundecanenitrile
CID 121216355
21-methylhentriacontanenitrile
CID 527382
21,27-dimethylnonacosanenitrile
CID 527379
hexadeca-6,8,10-triynedinitrile
CID 171119204
octadecanenitrile
CID 12532

Frequently Asked Questions

What is the IUPAC name of 7-(2-cyanoethyl)tridecanedinitrile?
The IUPAC name of 7-(2-cyanoethyl)tridecanedinitrile (CID 122418945) is 7-(2-cyanoethyl)tridecanedinitrile.
What is the SMILES notation for 7-(2-cyanoethyl)tridecanedinitrile?
The canonical SMILES for 7-(2-cyanoethyl)tridecanedinitrile is N#CCCCCCC(CCC#N)CCCCCC#N.
What is the InChIKey of 7-(2-cyanoethyl)tridecanedinitrile?
The InChIKey is NQMMGYUODSFKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c17-13-7-3-1-5-10-16(12-9-15-19)11-6-2-4-8-14-18/h16H,1-12H2.
What are the key properties of 7-(2-cyanoethyl)tridecanedinitrile?
7-(2-cyanoethyl)tridecanedinitrile has a molecular weight of 259.40 g/mol, XLogP of 4.85, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyanoethyl)tridecanedinitrile is sourced from PubChem (CID 122418945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).