(4S)-4-methylazepane-1-carbonitrile

C8H14N2 — CID 164921443

IUPAC(4S)-4-methylazepane-1-carbonitrile
SMILESC[C@H]1CCCN(C#N)CC1
InChIInChI=1S/C8H14N2/c1-8-3-2-5-10(7-9)6-4-8/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyNYEYWNMSSCSJAX-QMMMGPOBSA-N
MW138.21 g/mol
LogP1.59
Rot. Bonds

About (4S)-4-methylazepane-1-carbonitrile

(4S)-4-methylazepane-1-carbonitrile (PubChem CID 164921443) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is (4S)-4-methylazepane-1-carbonitrile.

Molecular Properties

Compound Name(4S)-4-methylazepane-1-carbonitrile
PubChem CID164921443
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name(4S)-4-methylazepane-1-carbonitrile
SMILESC[C@H]1CCCN(C#N)CC1
InChIInChI=1S/C8H14N2/c1-8-3-2-5-10(7-9)6-4-8/h8H,2-6H2,1H3/t8-/m0/s1
InChIKeyNYEYWNMSSCSJAX-QMMMGPOBSA-N
XLogP1.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methylpiperidine-1-carbonitrile
CID 144937261
4-hydroxyazepane-1-carbonitrile
CID 131020835
pyrrolidine-1-carbonitrile;hydrochloride
CID 18454671
4-(3-methylpyrrolidine-1-carbonyl)piperidine-1-carbonitrile
CID 178147690
4-ethylpiperidine-1-carbonitrile
CID 89030426
(1-cyanopiperidin-3-yl)-trimethylazanium
CID 123480322
(3S)-3-propan-2-ylpiperidine-1-carbonitrile
CID 118445246
2,7-dimethyl-1,4-oxazepane-4-carbonitrile
CID 164644794
4-propan-2-ylsulfanylpiperidine-1-carbonitrile
CID 130905476
methylcyclopentane
CID 7296
1,5,9,13,17,21-hexamethylcyclotetracosane
CID 164675975
4-(hydroxymethyl)piperidine-1-carbonitrile
CID 51358289

Frequently Asked Questions

What is the IUPAC name of (4S)-4-methylazepane-1-carbonitrile?
The IUPAC name of (4S)-4-methylazepane-1-carbonitrile (CID 164921443) is (4S)-4-methylazepane-1-carbonitrile.
What is the SMILES notation for (4S)-4-methylazepane-1-carbonitrile?
The canonical SMILES for (4S)-4-methylazepane-1-carbonitrile is C[C@H]1CCCN(C#N)CC1.
What is the InChIKey of (4S)-4-methylazepane-1-carbonitrile?
The InChIKey is NYEYWNMSSCSJAX-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H14N2/c1-8-3-2-5-10(7-9)6-4-8/h8H,2-6H2,1H3/t8-/m0/s1.
What are the key properties of (4S)-4-methylazepane-1-carbonitrile?
(4S)-4-methylazepane-1-carbonitrile has a molecular weight of 138.21 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-methylazepane-1-carbonitrile is sourced from PubChem (CID 164921443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).