1-benzyl-3-methoxypyrrole

C12H13NO — CID 13193736

IUPAC1-benzyl-3-methoxypyrrole
SMILESCOc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C12H13NO/c1-14-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyGOTOAXPVHICFNH-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.55
Rot. Bonds3

About 1-benzyl-3-methoxypyrrole

1-benzyl-3-methoxypyrrole (PubChem CID 13193736) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-benzyl-3-methoxypyrrole.

Molecular Properties

Compound Name1-benzyl-3-methoxypyrrole
PubChem CID13193736
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-benzyl-3-methoxypyrrole
SMILESCOc1ccn(Cc2ccccc2)c1
InChIInChI=1S/C12H13NO/c1-14-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3
InChIKeyGOTOAXPVHICFNH-UHFFFAOYSA-N
XLogP2.55
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methoxypyrrole?
The IUPAC name of 1-benzyl-3-methoxypyrrole (CID 13193736) is 1-benzyl-3-methoxypyrrole.
What is the SMILES notation for 1-benzyl-3-methoxypyrrole?
The canonical SMILES for 1-benzyl-3-methoxypyrrole is COc1ccn(Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-3-methoxypyrrole?
The InChIKey is GOTOAXPVHICFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-14-12-7-8-13(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3.
What are the key properties of 1-benzyl-3-methoxypyrrole?
1-benzyl-3-methoxypyrrole has a molecular weight of 187.24 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methoxypyrrole is sourced from PubChem (CID 13193736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).