(3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium

C9H11N2+ — CID 142495015

IUPAC(3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium
SMILESC[C@]1(N)C=CC=CC(C#[NH+])=C1
InChIInChI=1S/C9H10N2/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,11H2,1H3/p+1/t9-/m0/s1
InChIKeyNODUPIFIKJKDGI-VIFPVBQESA-O
MW147.20 g/mol
LogP-0.47
Rot. Bonds

About (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium

(3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium (PubChem CID 142495015) has the molecular formula C9H11N2+ and a molecular weight of 147.20 g/mol. Its IUPAC name is (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium.

Molecular Properties

Compound Name(3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium
PubChem CID142495015
Molecular FormulaC9H11N2+
Molecular Weight147.20 g/mol
Exact Mass147.09
IUPAC Name(3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium
SMILESC[C@]1(N)C=CC=CC(C#[NH+])=C1
InChIInChI=1S/C9H10N2/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,11H2,1H3/p+1/t9-/m0/s1
InChIKeyNODUPIFIKJKDGI-VIFPVBQESA-O
XLogP-0.47
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium?
The IUPAC name of (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium (CID 142495015) is (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium.
What is the SMILES notation for (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium?
The canonical SMILES for (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium is C[C@]1(N)C=CC=CC(C#[NH+])=C1.
What is the InChIKey of (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium?
The InChIKey is NODUPIFIKJKDGI-VIFPVBQESA-O. The full InChI is InChI=1S/C9H10N2/c1-9(11)5-3-2-4-8(6-9)7-10/h2-6H,11H2,1H3/p+1/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium?
(3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium has a molecular weight of 147.20 g/mol, XLogP of -0.47, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-methylcyclohepta-1,4,6-triene-1-carbonitrilium is sourced from PubChem (CID 142495015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).