(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea

C14H15Cl2N3O — CID 164511451

IUPAC(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea
SMILESCN1CCC/C1=N/C(=O)N/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2N3O/c1-19-9-3-6-13(19)18-14(20)17-8-7-10-11(15)4-2-5-12(10)16/h2,4-5,7-8H,3,6,9H2,1H3,(H,17,20)/b8-7+,18-13-
InChIKeyKGOJRGILJVNVJC-JZYRRUABSA-N
MW312.20 g/mol
LogP3.80
Rot. Bonds2

About (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea

(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea (PubChem CID 164511451) has the molecular formula C14H15Cl2N3O and a molecular weight of 312.20 g/mol. Its IUPAC name is (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea.

Molecular Properties

Compound Name(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea
PubChem CID164511451
Molecular FormulaC14H15Cl2N3O
Molecular Weight312.20 g/mol
Exact Mass311.06
IUPAC Name(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea
SMILESCN1CCC/C1=N/C(=O)N/C=C/c1c(Cl)cccc1Cl
InChIInChI=1S/C14H15Cl2N3O/c1-19-9-3-6-13(19)18-14(20)17-8-7-10-11(15)4-2-5-12(10)16/h2,4-5,7-8H,3,6,9H2,1H3,(H,17,20)/b8-7+,18-13-
InChIKeyKGOJRGILJVNVJC-JZYRRUABSA-N
XLogP3.80
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea?
The IUPAC name of (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea (CID 164511451) is (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea.
What is the SMILES notation for (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea?
The canonical SMILES for (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea is CN1CCC/C1=N/C(=O)N/C=C/c1c(Cl)cccc1Cl.
What is the InChIKey of (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea?
The InChIKey is KGOJRGILJVNVJC-JZYRRUABSA-N. The full InChI is InChI=1S/C14H15Cl2N3O/c1-19-9-3-6-13(19)18-14(20)17-8-7-10-11(15)4-2-5-12(10)16/h2,4-5,7-8H,3,6,9H2,1H3,(H,17,20)/b8-7+,18-13-.
What are the key properties of (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea?
(3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea has a molecular weight of 312.20 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(E)-2-(2,6-dichlorophenyl)ethenyl]-3-(1-methylpyrrolidin-2-ylidene)urea is sourced from PubChem (CID 164511451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).