benzene;5-methyl-2H-pyrrole

C11H13N — CID 70152456

IUPACbenzene;5-methyl-2H-pyrrole
SMILESCC1=NCC=C1.c1ccccc1
InChIInChI=1S/C6H6.C5H7N/c1-2-4-6-5-3-1;1-5-3-2-4-6-5/h1-6H;2-3H,4H2,1H3
InChIKeyXMDHBRFFSLMSKX-UHFFFAOYSA-N
MW159.23 g/mol
LogP2.70
Rot. Bonds

About benzene;5-methyl-2H-pyrrole

benzene;5-methyl-2H-pyrrole (PubChem CID 70152456) has the molecular formula C11H13N and a molecular weight of 159.23 g/mol. Its IUPAC name is benzene;5-methyl-2H-pyrrole.

Molecular Properties

Compound Namebenzene;5-methyl-2H-pyrrole
PubChem CID70152456
Molecular FormulaC11H13N
Molecular Weight159.23 g/mol
Exact Mass159.10
IUPAC Namebenzene;5-methyl-2H-pyrrole
SMILESCC1=NCC=C1.c1ccccc1
InChIInChI=1S/C6H6.C5H7N/c1-2-4-6-5-3-1;1-5-3-2-4-6-5/h1-6H;2-3H,4H2,1H3
InChIKeyXMDHBRFFSLMSKX-UHFFFAOYSA-N
XLogP2.70
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzene;5-methyl-2H-pyrrole?
The IUPAC name of benzene;5-methyl-2H-pyrrole (CID 70152456) is benzene;5-methyl-2H-pyrrole.
What is the SMILES notation for benzene;5-methyl-2H-pyrrole?
The canonical SMILES for benzene;5-methyl-2H-pyrrole is CC1=NCC=C1.c1ccccc1.
What is the InChIKey of benzene;5-methyl-2H-pyrrole?
The InChIKey is XMDHBRFFSLMSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H7N/c1-2-4-6-5-3-1;1-5-3-2-4-6-5/h1-6H;2-3H,4H2,1H3.
What are the key properties of benzene;5-methyl-2H-pyrrole?
benzene;5-methyl-2H-pyrrole has a molecular weight of 159.23 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;5-methyl-2H-pyrrole is sourced from PubChem (CID 70152456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).