1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea

C8H12Cl2N2O — CID 130662583

IUPAC1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea
SMILESO=C(NCC1CC1(Cl)Cl)NC1CC1
InChIInChI=1S/C8H12Cl2N2O/c9-8(10)3-5(8)4-11-7(13)12-6-1-2-6/h5-6H,1-4H2,(H2,11,12,13)
InChIKeyDEIUMUCBSRCFTE-UHFFFAOYSA-N
MW223.10 g/mol
LogP1.64
Rot. Bonds3

About 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea

1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea (PubChem CID 130662583) has the molecular formula C8H12Cl2N2O and a molecular weight of 223.10 g/mol. Its IUPAC name is 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea
PubChem CID130662583
Molecular FormulaC8H12Cl2N2O
Molecular Weight223.10 g/mol
Exact Mass222.03
IUPAC Name1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea
SMILESO=C(NCC1CC1(Cl)Cl)NC1CC1
InChIInChI=1S/C8H12Cl2N2O/c9-8(10)3-5(8)4-11-7(13)12-6-1-2-6/h5-6H,1-4H2,(H2,11,12,13)
InChIKeyDEIUMUCBSRCFTE-UHFFFAOYSA-N
XLogP1.64
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea (CID 130662583) is 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea is O=C(NCC1CC1(Cl)Cl)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea?
The InChIKey is DEIUMUCBSRCFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2N2O/c9-8(10)3-5(8)4-11-7(13)12-6-1-2-6/h5-6H,1-4H2,(H2,11,12,13).
What are the key properties of 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea?
1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea has a molecular weight of 223.10 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[(2,2-dichlorocyclopropyl)methyl]urea is sourced from PubChem (CID 130662583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).