(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile

C13H19N3 — CID 97413957

IUPAC(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile
SMILESCn1cccc1[C@H](C#N)N1CCCCCC1
InChIInChI=1S/C13H19N3/c1-15-8-6-7-12(15)13(11-14)16-9-4-2-3-5-10-16/h6-8,13H,2-5,9-10H2,1H3/t13-/m0/s1
InChIKeyZZSSVJJHFJDNDT-ZDUSSCGKSA-N
MW217.32 g/mol
LogP2.47
Rot. Bonds2

About (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile

(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile (PubChem CID 97413957) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile
PubChem CID97413957
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile
SMILESCn1cccc1[C@H](C#N)N1CCCCCC1
InChIInChI=1S/C13H19N3/c1-15-8-6-7-12(15)13(11-14)16-9-4-2-3-5-10-16/h6-8,13H,2-5,9-10H2,1H3/t13-/m0/s1
InChIKeyZZSSVJJHFJDNDT-ZDUSSCGKSA-N
XLogP2.47
TPSA31.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(azepan-1-yl)-2-(3-methylimidazol-4-yl)acetonitrile
CID 66119034
2-(4-phenylphenyl)-2-pyrrolidin-1-ylacetonitrile
CID 43802794
2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethanamine
CID 56724856
2-(5-chloro-1-methyl-2-phenylimidazol-4-yl)-2-piperidin-1-ylacetonitrile
CID 84744481
2-(2-bromophenyl)-2-piperidin-1-ylacetonitrile
CID 43802860
2-naphthalen-2-yl-2-pyrrolidin-1-ylacetonitrile
CID 43802813
(2R)-2-(azepan-1-yl)-2-(3-hydroxyphenyl)acetonitrile
CID 9179426
2-(2,3-difluorophenyl)-2-piperidin-1-ylacetonitrile
CID 63667086
2-(azepan-1-yl)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104823105
2-(azepan-1-yl)-2-(1,5-dimethylpyrazol-4-yl)acetonitrile
CID 79583925
2-(4-methoxyphenyl)-2-pyrrolidin-1-ylacetonitrile;hydrochloride
CID 91664109
2-(azepan-1-yl)-2-(3-fluoro-4-methylphenyl)acetonitrile
CID 63648803

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile?
The IUPAC name of (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile (CID 97413957) is (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile.
What is the SMILES notation for (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile?
The canonical SMILES for (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile is Cn1cccc1[C@H](C#N)N1CCCCCC1.
What is the InChIKey of (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile?
The InChIKey is ZZSSVJJHFJDNDT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H19N3/c1-15-8-6-7-12(15)13(11-14)16-9-4-2-3-5-10-16/h6-8,13H,2-5,9-10H2,1H3/t13-/m0/s1.
What are the key properties of (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile?
(2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azepan-1-yl)-2-(1-methylpyrrol-2-yl)acetonitrile is sourced from PubChem (CID 97413957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).