2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium

C12H13N2+ — CID 162202806

IUPAC2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium
SMILESCc1cc2c(n1C)=CC1C=CC=C[N+]=21
InChIInChI=1S/C12H13N2/c1-9-7-12-11(13(9)2)8-10-5-3-4-6-14(10)12/h3-8,10H,1-2H3/q+1
InChIKeyYASNPMBYWJDPLR-UHFFFAOYSA-N
MW185.25 g/mol
LogP0.07
Rot. Bonds

About 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium

2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium (PubChem CID 162202806) has the molecular formula C12H13N2+ and a molecular weight of 185.25 g/mol. Its IUPAC name is 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium.

Molecular Properties

Compound Name2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium
PubChem CID162202806
Molecular FormulaC12H13N2+
Molecular Weight185.25 g/mol
Exact Mass185.11
IUPAC Name2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium
SMILESCc1cc2c(n1C)=CC1C=CC=C[N+]=21
InChIInChI=1S/C12H13N2/c1-9-7-12-11(13(9)2)8-10-5-3-4-6-14(10)12/h3-8,10H,1-2H3/q+1
InChIKeyYASNPMBYWJDPLR-UHFFFAOYSA-N
XLogP0.07
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium?
The IUPAC name of 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium (CID 162202806) is 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium.
What is the SMILES notation for 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium?
The canonical SMILES for 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium is Cc1cc2c(n1C)=CC1C=CC=C[N+]=21.
What is the InChIKey of 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium?
The InChIKey is YASNPMBYWJDPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2/c1-9-7-12-11(13(9)2)8-10-5-3-4-6-14(10)12/h3-8,10H,1-2H3/q+1.
What are the key properties of 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium?
2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium has a molecular weight of 185.25 g/mol, XLogP of 0.07, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4aH-pyrrolo[2,3-b]indolizin-9-ium is sourced from PubChem (CID 162202806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).