1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine

C9H15N2+ — CID 123545131

IUPAC1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine
SMILESN[N+]1(CC2=CC=CCC2)CC1
InChIInChI=1S/C9H15N2/c10-11(6-7-11)8-9-4-2-1-3-5-9/h1-2,4H,3,5-8,10H2/q+1
InChIKeyJCVMPTGDFBPNSF-UHFFFAOYSA-N
MW151.23 g/mol
LogP0.97
Rot. Bonds2

About 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine

1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine (PubChem CID 123545131) has the molecular formula C9H15N2+ and a molecular weight of 151.23 g/mol. Its IUPAC name is 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine.

Molecular Properties

Compound Name1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine
PubChem CID123545131
Molecular FormulaC9H15N2+
Molecular Weight151.23 g/mol
Exact Mass151.12
IUPAC Name1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine
SMILESN[N+]1(CC2=CC=CCC2)CC1
InChIInChI=1S/C9H15N2/c10-11(6-7-11)8-9-4-2-1-3-5-9/h1-2,4H,3,5-8,10H2/q+1
InChIKeyJCVMPTGDFBPNSF-UHFFFAOYSA-N
XLogP0.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,5-bis(ethenyl)-3,6-dihydro-2H-pyridin-1-amine
CID 143656783
1,3,4,5-Tetrahydroisoindol-2-amine
CID 144480973

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine?
The IUPAC name of 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine (CID 123545131) is 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine.
What is the SMILES notation for 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine?
The canonical SMILES for 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine is N[N+]1(CC2=CC=CCC2)CC1.
What is the InChIKey of 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine?
The InChIKey is JCVMPTGDFBPNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2/c10-11(6-7-11)8-9-4-2-1-3-5-9/h1-2,4H,3,5-8,10H2/q+1.
What are the key properties of 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine?
1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine has a molecular weight of 151.23 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,3-dien-1-ylmethyl)aziridin-1-ium-1-amine is sourced from PubChem (CID 123545131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).