1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea

C13H15N3O — CID 4564328

IUPAC1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea
SMILESCn1cccc1CNC(=O)Nc1ccccc1
InChIInChI=1S/C13H15N3O/c1-16-9-5-8-12(16)10-14-13(17)15-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H2,14,15,17)
InChIKeySXAJRAZUIULYEN-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.35
Rot. Bonds3

About 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea

1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea (PubChem CID 4564328) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea
PubChem CID4564328
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea
SMILESCn1cccc1CNC(=O)Nc1ccccc1
InChIInChI=1S/C13H15N3O/c1-16-9-5-8-12(16)10-14-13(17)15-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H2,14,15,17)
InChIKeySXAJRAZUIULYEN-UHFFFAOYSA-N
XLogP2.35
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea?
The IUPAC name of 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea (CID 4564328) is 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea.
What is the SMILES notation for 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea?
The canonical SMILES for 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea is Cn1cccc1CNC(=O)Nc1ccccc1.
What is the InChIKey of 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea?
The InChIKey is SXAJRAZUIULYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-16-9-5-8-12(16)10-14-13(17)15-11-6-3-2-4-7-11/h2-9H,10H2,1H3,(H2,14,15,17).
What are the key properties of 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea?
1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea has a molecular weight of 229.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-methylpyrrol-2-yl)methyl]-3-phenylurea is sourced from PubChem (CID 4564328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).