3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium

C7H9N2+ — CID 172513811

IUPAC3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium
SMILES[C-]#[N+]C1C=C(C)[N+](C)=C1
InChIInChI=1S/C7H9N2/c1-6-4-7(8-2)5-9(6)3/h4-5,7H,1,3H3/q+1
InChIKeyVXBQXDZFCHQYMW-UHFFFAOYSA-N
MW121.16 g/mol
LogP0.90
Rot. Bonds

About 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium

3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium (PubChem CID 172513811) has the molecular formula C7H9N2+ and a molecular weight of 121.16 g/mol. Its IUPAC name is 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium.

Molecular Properties

Compound Name3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium
PubChem CID172513811
Molecular FormulaC7H9N2+
Molecular Weight121.16 g/mol
Exact Mass121.08
IUPAC Name3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium
SMILES[C-]#[N+]C1C=C(C)[N+](C)=C1
InChIInChI=1S/C7H9N2/c1-6-4-7(8-2)5-9(6)3/h4-5,7H,1,3H3/q+1
InChIKeyVXBQXDZFCHQYMW-UHFFFAOYSA-N
XLogP0.90
TPSA7.37 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.16
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium with MolForge

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

Launch Full Analysis

Related Compounds

5-ethyl-3H-pyrrole
CID 18717561
1,5-dimethyl-3H-pyrrol-1-ium
CID 53651793
N,N-dimethyl-2,5-dihydropyridin-4-amine
CID 57063053
ethane;5-methyl-3H-pyrrole
CID 90690272
1,3,5-trimethyl-3H-pyrrol-1-ium
CID 118245593
Methyl-methylidene-(4-methylidyneazaniumylpent-3-en-2-yl)azanium
CID 123315107
N-methyl-N-(3H-pyrrol-5-ylmethyl)ethanamine
CID 145467219
5-ethyl-3H-pyrrole;methane
CID 158012906
methane;5-methyl-3H-pyrrole
CID 160117098
N,N,5-trimethyl-6-prop-1-en-2-yliminohex-3-en-2-amine
CID 141771476
1-ethyl-5-methyl-3H-pyrrol-1-ium
CID 160833417

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium?
The IUPAC name of 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium (CID 172513811) is 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium.
What is the SMILES notation for 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium?
The canonical SMILES for 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium is [C-]#[N+]C1C=C(C)[N+](C)=C1.
What is the InChIKey of 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium?
The InChIKey is VXBQXDZFCHQYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N2/c1-6-4-7(8-2)5-9(6)3/h4-5,7H,1,3H3/q+1.
What are the key properties of 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium?
3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium has a molecular weight of 121.16 g/mol, XLogP of 0.90, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-1,5-dimethyl-3H-pyrrol-1-ium is sourced from PubChem (CID 172513811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).