(4-chlorocyclohexyl)urea

C7H13ClN2O — CID 86732946

IUPAC(4-chlorocyclohexyl)urea
SMILESNC(=O)NC1CCC(Cl)CC1
InChIInChI=1S/C7H13ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h5-6H,1-4H2,(H3,9,10,11)
InChIKeyYKFYIVHNIDHLBO-UHFFFAOYSA-N
MW176.65 g/mol
LogP1.20
Rot. Bonds1

About (4-chlorocyclohexyl)urea

(4-chlorocyclohexyl)urea (PubChem CID 86732946) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is (4-chlorocyclohexyl)urea.

Molecular Properties

Compound Name(4-chlorocyclohexyl)urea
PubChem CID86732946
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC Name(4-chlorocyclohexyl)urea
SMILESNC(=O)NC1CCC(Cl)CC1
InChIInChI=1S/C7H13ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h5-6H,1-4H2,(H3,9,10,11)
InChIKeyYKFYIVHNIDHLBO-UHFFFAOYSA-N
XLogP1.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 51.20
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 (4-chlorocyclohexyl)urea?
The IUPAC name of (4-chlorocyclohexyl)urea (CID 86732946) is (4-chlorocyclohexyl)urea.
What is the SMILES notation for (4-chlorocyclohexyl)urea?
The canonical SMILES for (4-chlorocyclohexyl)urea is NC(=O)NC1CCC(Cl)CC1.
What is the InChIKey of (4-chlorocyclohexyl)urea?
The InChIKey is YKFYIVHNIDHLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O/c8-5-1-3-6(4-2-5)10-7(9)11/h5-6H,1-4H2,(H3,9,10,11).
What are the key properties of (4-chlorocyclohexyl)urea?
(4-chlorocyclohexyl)urea has a molecular weight of 176.65 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorocyclohexyl)urea is sourced from PubChem (CID 86732946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).