1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea

C12H13ClN4O — CID 146676363

IUPAC1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea
SMILESN#CN1CCC(NC(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN4O/c13-9-1-3-10(4-2-9)15-12(18)16-11-5-6-17(7-11)8-14/h1-4,11H,5-7H2,(H2,15,16,18)
InChIKeyBPOAXPGAXHQEPG-UHFFFAOYSA-N
MW264.72 g/mol
LogP2.02
Rot. Bonds2

About 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea

1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea (PubChem CID 146676363) has the molecular formula C12H13ClN4O and a molecular weight of 264.72 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea
PubChem CID146676363
Molecular FormulaC12H13ClN4O
Molecular Weight264.72 g/mol
Exact Mass264.08
IUPAC Name1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea
SMILESN#CN1CCC(NC(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H13ClN4O/c13-9-1-3-10(4-2-9)15-12(18)16-11-5-6-17(7-11)8-14/h1-4,11H,5-7H2,(H2,15,16,18)
InChIKeyBPOAXPGAXHQEPG-UHFFFAOYSA-N
XLogP2.02
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.72
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea (CID 146676363) is 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea is N#CN1CCC(NC(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea?
The InChIKey is BPOAXPGAXHQEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O/c13-9-1-3-10(4-2-9)15-12(18)16-11-5-6-17(7-11)8-14/h1-4,11H,5-7H2,(H2,15,16,18).
What are the key properties of 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea?
1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea has a molecular weight of 264.72 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(1-cyanopyrrolidin-3-yl)urea is sourced from PubChem (CID 146676363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).