1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea

C13H13Cl2N3O — CID 3242532

IUPAC1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-18-6-2-3-10(18)8-16-13(19)17-9-4-5-11(14)12(15)7-9/h2-7H,8H2,1H3,(H2,16,17,19)
InChIKeyNJYHPKPEOLTPBL-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.65
Rot. Bonds3

About 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea

1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea (PubChem CID 3242532) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
PubChem CID3242532
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea
SMILESCn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2N3O/c1-18-6-2-3-10(18)8-16-13(19)17-9-4-5-11(14)12(15)7-9/h2-7H,8H2,1H3,(H2,16,17,19)
InChIKeyNJYHPKPEOLTPBL-UHFFFAOYSA-N
XLogP3.65
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea (CID 3242532) is 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea is Cn1cccc1CNC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea?
The InChIKey is NJYHPKPEOLTPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-18-6-2-3-10(18)8-16-13(19)17-9-4-5-11(14)12(15)7-9/h2-7H,8H2,1H3,(H2,16,17,19).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea?
1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea has a molecular weight of 298.17 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(1-methylpyrrol-2-yl)methyl]urea is sourced from PubChem (CID 3242532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).