2-(aziridin-1-ylmethyl)benzonitrile

C10H10N2 — CID 102051024

IUPAC2-(aziridin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccccc1CN1CC1
InChIInChI=1S/C10H10N2/c11-7-9-3-1-2-4-10(9)8-12-5-6-12/h1-4H,5-6,8H2
InChIKeyBJIZORLLSBOVIQ-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.37
Rot. Bonds2

About 2-(aziridin-1-ylmethyl)benzonitrile

2-(aziridin-1-ylmethyl)benzonitrile (PubChem CID 102051024) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(aziridin-1-ylmethyl)benzonitrile.

Molecular Properties

Compound Name2-(aziridin-1-ylmethyl)benzonitrile
PubChem CID102051024
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name2-(aziridin-1-ylmethyl)benzonitrile
SMILESN#Cc1ccccc1CN1CC1
InChIInChI=1S/C10H10N2/c11-7-9-3-1-2-4-10(9)8-12-5-6-12/h1-4H,5-6,8H2
InChIKeyBJIZORLLSBOVIQ-UHFFFAOYSA-N
XLogP1.37
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 8693348
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
2-[[4-(1-cyanopropyl)piperazin-1-yl]methyl]benzonitrile
CID 63339171
2-[(3-ethyl-4-methylpiperazin-1-yl)methyl]benzonitrile
CID 63609164
2-[[4-[[4-(3-hydroxy-3-methylbutyl)phenyl]methyl]piperazin-1-yl]methyl]benzonitrile
CID 70729328
2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8691959
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)benzonitrile
CID 86774706

Frequently Asked Questions

What is the IUPAC name of 2-(aziridin-1-ylmethyl)benzonitrile?
The IUPAC name of 2-(aziridin-1-ylmethyl)benzonitrile (CID 102051024) is 2-(aziridin-1-ylmethyl)benzonitrile.
What is the SMILES notation for 2-(aziridin-1-ylmethyl)benzonitrile?
The canonical SMILES for 2-(aziridin-1-ylmethyl)benzonitrile is N#Cc1ccccc1CN1CC1.
What is the InChIKey of 2-(aziridin-1-ylmethyl)benzonitrile?
The InChIKey is BJIZORLLSBOVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c11-7-9-3-1-2-4-10(9)8-12-5-6-12/h1-4H,5-6,8H2.
What are the key properties of 2-(aziridin-1-ylmethyl)benzonitrile?
2-(aziridin-1-ylmethyl)benzonitrile has a molecular weight of 158.20 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aziridin-1-ylmethyl)benzonitrile is sourced from PubChem (CID 102051024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).