2-(pyrrol-1-ylmethyl)heptanenitrile

C12H18N2 — CID 67854360

IUPAC2-(pyrrol-1-ylmethyl)heptanenitrile
SMILESCCCCCC(C#N)Cn1cccc1
InChIInChI=1S/C12H18N2/c1-2-3-4-7-12(10-13)11-14-8-5-6-9-14/h5-6,8-9,12H,2-4,7,11H2,1H3
InChIKeyNDZLQRJXLUZWTE-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.21
Rot. Bonds6

About 2-(pyrrol-1-ylmethyl)heptanenitrile

2-(pyrrol-1-ylmethyl)heptanenitrile (PubChem CID 67854360) has the molecular formula C12H18N2 and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-(pyrrol-1-ylmethyl)heptanenitrile.

Molecular Properties

Compound Name2-(pyrrol-1-ylmethyl)heptanenitrile
PubChem CID67854360
Molecular FormulaC12H18N2
Molecular Weight190.29 g/mol
Exact Mass190.15
IUPAC Name2-(pyrrol-1-ylmethyl)heptanenitrile
SMILESCCCCCC(C#N)Cn1cccc1
InChIInChI=1S/C12H18N2/c1-2-3-4-7-12(10-13)11-14-8-5-6-9-14/h5-6,8-9,12H,2-4,7,11H2,1H3
InChIKeyNDZLQRJXLUZWTE-UHFFFAOYSA-N
XLogP3.21
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-octadecylicosanenitrile
CID 89491101
2-octyldodecanenitrile
CID 87721815
2-propylhexadecanenitrile
CID 54538320
2-(hydroxymethyl)undecanenitrile
CID 63215515
2-butylheptanedinitrile
CID 175152726
1-(7-ethylheptadecyl)pyrrole
CID 175196584
pyrrole-1-carbonitrile;tetrabutylphosphanium
CID 122585432
1-pentylpyrrole;propane
CID 174972146
1-heptadecylpyrrole
CID 23344128
1-docosylpyrrole
CID 23344131
(2R)-2-(2-bromophenyl)decanenitrile
CID 125466877
2-(pyridin-2-ylmethyl)heptanenitrile
CID 67860506

Frequently Asked Questions

What is the IUPAC name of 2-(pyrrol-1-ylmethyl)heptanenitrile?
The IUPAC name of 2-(pyrrol-1-ylmethyl)heptanenitrile (CID 67854360) is 2-(pyrrol-1-ylmethyl)heptanenitrile.
What is the SMILES notation for 2-(pyrrol-1-ylmethyl)heptanenitrile?
The canonical SMILES for 2-(pyrrol-1-ylmethyl)heptanenitrile is CCCCCC(C#N)Cn1cccc1.
What is the InChIKey of 2-(pyrrol-1-ylmethyl)heptanenitrile?
The InChIKey is NDZLQRJXLUZWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2/c1-2-3-4-7-12(10-13)11-14-8-5-6-9-14/h5-6,8-9,12H,2-4,7,11H2,1H3.
What are the key properties of 2-(pyrrol-1-ylmethyl)heptanenitrile?
2-(pyrrol-1-ylmethyl)heptanenitrile has a molecular weight of 190.29 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrol-1-ylmethyl)heptanenitrile is sourced from PubChem (CID 67854360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).