4,5-dimethyl-3H-pyrrole

C6H9N — CID 54481464

IUPAC4,5-dimethyl-3H-pyrrole
SMILESCC1=C(C)N=CC1
InChIInChI=1S/C6H9N/c1-5-3-4-7-6(5)2/h4H,3H2,1-2H3
InChIKeyXPGUMWUCXWKZJK-UHFFFAOYSA-N
MW95.14 g/mol
LogP1.75
Rot. Bonds

About 4,5-dimethyl-3H-pyrrole

4,5-dimethyl-3H-pyrrole (PubChem CID 54481464) has the molecular formula C6H9N and a molecular weight of 95.14 g/mol. Its IUPAC name is 4,5-dimethyl-3H-pyrrole.

Molecular Properties

Compound Name4,5-dimethyl-3H-pyrrole
PubChem CID54481464
Molecular FormulaC6H9N
Molecular Weight95.14 g/mol
Exact Mass95.07
IUPAC Name4,5-dimethyl-3H-pyrrole
SMILESCC1=C(C)N=CC1
InChIInChI=1S/C6H9N/c1-5-3-4-7-6(5)2/h4H,3H2,1-2H3
InChIKeyXPGUMWUCXWKZJK-UHFFFAOYSA-N
XLogP1.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.14
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3H-pyrrole?
The IUPAC name of 4,5-dimethyl-3H-pyrrole (CID 54481464) is 4,5-dimethyl-3H-pyrrole.
What is the SMILES notation for 4,5-dimethyl-3H-pyrrole?
The canonical SMILES for 4,5-dimethyl-3H-pyrrole is CC1=C(C)N=CC1.
What is the InChIKey of 4,5-dimethyl-3H-pyrrole?
The InChIKey is XPGUMWUCXWKZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N/c1-5-3-4-7-6(5)2/h4H,3H2,1-2H3.
What are the key properties of 4,5-dimethyl-3H-pyrrole?
4,5-dimethyl-3H-pyrrole has a molecular weight of 95.14 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3H-pyrrole is sourced from PubChem (CID 54481464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).