1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile

C12H21N3 — CID 65072657

IUPAC1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
SMILESCN1CCCC(C#N)(N2CCCC2)CC1
InChIInChI=1S/C12H21N3/c1-14-7-4-5-12(11-13,6-10-14)15-8-2-3-9-15/h2-10H2,1H3
InChIKeyNJZVYSRGBZXJBQ-UHFFFAOYSA-N
MW207.32 g/mol
LogP1.46
Rot. Bonds1

About 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile

1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile (PubChem CID 65072657) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile.

Molecular Properties

Compound Name1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
PubChem CID65072657
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile
SMILESCN1CCCC(C#N)(N2CCCC2)CC1
InChIInChI=1S/C12H21N3/c1-14-7-4-5-12(11-13,6-10-14)15-8-2-3-9-15/h2-10H2,1H3
InChIKeyNJZVYSRGBZXJBQ-UHFFFAOYSA-N
XLogP1.46
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyano-1-methylpiperidin-4-yl)piperidine-4-carboxylic acid
CID 28703488
1-(4,4-difluoropiperidin-1-yl)cyclopentane-1-carbonitrile
CID 142602894
CID 159323966
CID 159323966
8-(4-methylpiperazin-1-yl)-1,4-dioxaspiro[4.5]decane-8-carbonitrile
CID 65420975
cyclohexanone;1-methylpiperazine;1-(4-methylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 157062277
4-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)-1-methylpiperidine-4-carbonitrile
CID 63267149
1-(1-cyanocyclopentyl)piperidine-4-carboxylic acid
CID 28703472
ethane;methanol;3-piperidin-1-yloxetane-3-carbonitrile
CID 156730636
(3S)-1-methyl-3-pyrrolidin-1-ylpyrrolidin-3-ol
CID 124638982
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-1-methylpiperidine-4-carbonitrile
CID 64835343
1-methyl-4-(propylamino)azepane-4-carbonitrile
CID 65075051
1-(4-methylpiperazin-1-yl)-4-phenylcyclohexane-1-carbonitrile
CID 65422483

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile?
The IUPAC name of 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile (CID 65072657) is 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile.
What is the SMILES notation for 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile?
The canonical SMILES for 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile is CN1CCCC(C#N)(N2CCCC2)CC1.
What is the InChIKey of 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile?
The InChIKey is NJZVYSRGBZXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3/c1-14-7-4-5-12(11-13,6-10-14)15-8-2-3-9-15/h2-10H2,1H3.
What are the key properties of 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile?
1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile has a molecular weight of 207.32 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-pyrrolidin-1-ylazepane-4-carbonitrile is sourced from PubChem (CID 65072657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).