3,5-dimethyl-2H-pyrrole;methane

C7H13N — CID 159085234

IUPAC3,5-dimethyl-2H-pyrrole;methane
SMILESC.CC1=CC(C)=NC1
InChIInChI=1S/C6H9N.CH4/c1-5-3-6(2)7-4-5;/h3H,4H2,1-2H3;1H4
InChIKeyKBJCXKWGUJEUPF-UHFFFAOYSA-N
MW111.19 g/mol
LogP2.04
Rot. Bonds

About 3,5-dimethyl-2H-pyrrole;methane

3,5-dimethyl-2H-pyrrole;methane (PubChem CID 159085234) has the molecular formula C7H13N and a molecular weight of 111.19 g/mol. Its IUPAC name is 3,5-dimethyl-2H-pyrrole;methane.

Molecular Properties

Compound Name3,5-dimethyl-2H-pyrrole;methane
PubChem CID159085234
Molecular FormulaC7H13N
Molecular Weight111.19 g/mol
Exact Mass111.10
IUPAC Name3,5-dimethyl-2H-pyrrole;methane
SMILESC.CC1=CC(C)=NC1
InChIInChI=1S/C6H9N.CH4/c1-5-3-6(2)7-4-5;/h3H,4H2,1-2H3;1H4
InChIKeyKBJCXKWGUJEUPF-UHFFFAOYSA-N
XLogP2.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.19
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2H-pyrrole;methane?
The IUPAC name of 3,5-dimethyl-2H-pyrrole;methane (CID 159085234) is 3,5-dimethyl-2H-pyrrole;methane.
What is the SMILES notation for 3,5-dimethyl-2H-pyrrole;methane?
The canonical SMILES for 3,5-dimethyl-2H-pyrrole;methane is C.CC1=CC(C)=NC1.
What is the InChIKey of 3,5-dimethyl-2H-pyrrole;methane?
The InChIKey is KBJCXKWGUJEUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.CH4/c1-5-3-6(2)7-4-5;/h3H,4H2,1-2H3;1H4.
What are the key properties of 3,5-dimethyl-2H-pyrrole;methane?
3,5-dimethyl-2H-pyrrole;methane has a molecular weight of 111.19 g/mol, XLogP of 2.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2H-pyrrole;methane is sourced from PubChem (CID 159085234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).