4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile

C9H12N2 — CID 151226928

IUPAC4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(N2CC2)CC1
InChIInChI=1S/C9H12N2/c10-7-8-1-3-9(4-2-8)11-5-6-11/h1,3,8-9H,2,4-6H2
InChIKeyNNLTWPKLRHJEMJ-UHFFFAOYSA-N
MW148.21 g/mol
LogP1.16
Rot. Bonds1

About 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile

4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile (PubChem CID 151226928) has the molecular formula C9H12N2 and a molecular weight of 148.21 g/mol. Its IUPAC name is 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile.

Molecular Properties

Compound Name4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile
PubChem CID151226928
Molecular FormulaC9H12N2
Molecular Weight148.21 g/mol
Exact Mass148.10
IUPAC Name4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile
SMILESN#CC1C=CC(N2CC2)CC1
InChIInChI=1S/C9H12N2/c10-7-8-1-3-9(4-2-8)11-5-6-11/h1,3,8-9H,2,4-6H2
InChIKeyNNLTWPKLRHJEMJ-UHFFFAOYSA-N
XLogP1.16
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile?
The IUPAC name of 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile (CID 151226928) is 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile.
What is the SMILES notation for 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile?
The canonical SMILES for 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile is N#CC1C=CC(N2CC2)CC1.
What is the InChIKey of 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile?
The InChIKey is NNLTWPKLRHJEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2/c10-7-8-1-3-9(4-2-8)11-5-6-11/h1,3,8-9H,2,4-6H2.
What are the key properties of 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile?
4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile has a molecular weight of 148.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aziridin-1-yl)cyclohex-2-ene-1-carbonitrile is sourced from PubChem (CID 151226928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).