1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea

C13H14Cl2N4O — CID 122590653

IUPAC1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCN(C#N)C1
InChIInChI=1S/C13H14Cl2N4O/c1-18(10-4-5-19(7-10)8-16)13(20)17-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7H2,1H3,(H,17,20)
InChIKeyXQEFAFBXFYSLKT-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.01
Rot. Bonds2

About 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea

1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea (PubChem CID 122590653) has the molecular formula C13H14Cl2N4O and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea
PubChem CID122590653
Molecular FormulaC13H14Cl2N4O
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea
SMILESCN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCN(C#N)C1
InChIInChI=1S/C13H14Cl2N4O/c1-18(10-4-5-19(7-10)8-16)13(20)17-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7H2,1H3,(H,17,20)
InChIKeyXQEFAFBXFYSLKT-UHFFFAOYSA-N
XLogP3.01
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea?
The IUPAC name of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea (CID 122590653) is 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea.
What is the SMILES notation for 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea?
The canonical SMILES for 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea is CN(C(=O)Nc1ccc(Cl)cc1Cl)C1CCN(C#N)C1.
What is the InChIKey of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea?
The InChIKey is XQEFAFBXFYSLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O/c1-18(10-4-5-19(7-10)8-16)13(20)17-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7H2,1H3,(H,17,20).
What are the key properties of 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea?
1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea has a molecular weight of 313.19 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyanopyrrolidin-3-yl)-3-(2,4-dichlorophenyl)-1-methylurea is sourced from PubChem (CID 122590653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).