2-methyl-1-methylidenepyrrol-1-ium

C6H8N+ — CID 123728780

IUPAC2-methyl-1-methylidenepyrrol-1-ium
SMILESC=[N+]1C=CC=C1C
InChIInChI=1S/C6H8N/c1-6-4-3-5-7(6)2/h3-5H,2H2,1H3/q+1
InChIKeyAXBQKCBQTPJGFB-UHFFFAOYSA-N
MW94.14 g/mol
LogP1.13
Rot. Bonds

About 2-methyl-1-methylidenepyrrol-1-ium

2-methyl-1-methylidenepyrrol-1-ium (PubChem CID 123728780) has the molecular formula C6H8N+ and a molecular weight of 94.14 g/mol. Its IUPAC name is 2-methyl-1-methylidenepyrrol-1-ium.

Molecular Properties

Compound Name2-methyl-1-methylidenepyrrol-1-ium
PubChem CID123728780
Molecular FormulaC6H8N+
Molecular Weight94.14 g/mol
Exact Mass94.07
IUPAC Name2-methyl-1-methylidenepyrrol-1-ium
SMILESC=[N+]1C=CC=C1C
InChIInChI=1S/C6H8N/c1-6-4-3-5-7(6)2/h3-5H,2H2,1H3/q+1
InChIKeyAXBQKCBQTPJGFB-UHFFFAOYSA-N
XLogP1.13
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.14
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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N-[(1Z,3Z)-penta-1,3-dienyl]methanimine
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1,2-dimethyl-3H-pyrrol-3-ide;iridium
CID 59469768
[(1Z)-buta-1,3-dienyl]-methyl-methylideneazanium
CID 59733888
(2Z,4E)-5-(dimethylamino)-2-(methylideneamino)penta-2,4-dienenitrile
CID 59943125
1,5-dimethyl-3H-pyrrol-3-ide;yttrium
CID 60087202
N-penta-1,3-dienylmethanimine
CID 76692875
N-[(2Z,4Z)-hexa-2,4-dien-2-yl]methanimine
CID 88986031
N-penta-2,4-dien-2-ylmethanimine
CID 91009510
N,N-dimethyl-1-(methylideneamino)penta-1,3-dien-2-amine
CID 91141901

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-methylidenepyrrol-1-ium?
The IUPAC name of 2-methyl-1-methylidenepyrrol-1-ium (CID 123728780) is 2-methyl-1-methylidenepyrrol-1-ium.
What is the SMILES notation for 2-methyl-1-methylidenepyrrol-1-ium?
The canonical SMILES for 2-methyl-1-methylidenepyrrol-1-ium is C=[N+]1C=CC=C1C.
What is the InChIKey of 2-methyl-1-methylidenepyrrol-1-ium?
The InChIKey is AXBQKCBQTPJGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N/c1-6-4-3-5-7(6)2/h3-5H,2H2,1H3/q+1.
What are the key properties of 2-methyl-1-methylidenepyrrol-1-ium?
2-methyl-1-methylidenepyrrol-1-ium has a molecular weight of 94.14 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-methylidenepyrrol-1-ium is sourced from PubChem (CID 123728780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).