[(2S,3S)-3-chlorooxan-2-yl]urea

C6H11ClN2O2 — CID 130765055

IUPAC[(2S,3S)-3-chlorooxan-2-yl]urea
SMILESNC(=O)N[C@H]1OCCC[C@@H]1Cl
InChIInChI=1S/C6H11ClN2O2/c7-4-2-1-3-11-5(4)9-6(8)10/h4-5H,1-3H2,(H3,8,9,10)/t4-,5-/m0/s1
InChIKeyJUZJEDOJPRGKJU-WHFBIAKZSA-N
MW178.62 g/mol
LogP0.40
Rot. Bonds1

About [(2S,3S)-3-chlorooxan-2-yl]urea

[(2S,3S)-3-chlorooxan-2-yl]urea (PubChem CID 130765055) has the molecular formula C6H11ClN2O2 and a molecular weight of 178.62 g/mol. Its IUPAC name is [(2S,3S)-3-chlorooxan-2-yl]urea.

Molecular Properties

Compound Name[(2S,3S)-3-chlorooxan-2-yl]urea
PubChem CID130765055
Molecular FormulaC6H11ClN2O2
Molecular Weight178.62 g/mol
Exact Mass178.05
IUPAC Name[(2S,3S)-3-chlorooxan-2-yl]urea
SMILESNC(=O)N[C@H]1OCCC[C@@H]1Cl
InChIInChI=1S/C6H11ClN2O2/c7-4-2-1-3-11-5(4)9-6(8)10/h4-5H,1-3H2,(H3,8,9,10)/t4-,5-/m0/s1
InChIKeyJUZJEDOJPRGKJU-WHFBIAKZSA-N
XLogP0.40
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.62
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorocyclopentyl)methyl]-2-(oxolan-2-yl)acetamide
CID 114303017
(4-chlorocyclohexyl)urea
CID 86732946
[(1R,2S)-2-(hydroxymethyl)cyclopentyl]urea
CID 131092066
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
3-(2-aminooxan-3-yl)propanoic acid
CID 141000194
N-[(2-chlorocyclopentyl)methyl]-2-methyloxolane-3-carboxamide
CID 114303020
2-chlorooxolane;hydrochloride
CID 146484835
(2R)-N-[2-(aminomethyl)cyclopentyl]oxolane-2-carboxamide
CID 104856349
oxalic acid;2-(oxolan-2-yl)cyclopropan-1-amine
CID 122360122
2-[(2S)-oxolan-2-yl]acetamide
CID 89422838
(2R)-oxolane-2-carbonyl chloride;(2R)-oxolane-2-carboxylic acid
CID 87727117
dichlorocobalt;oxolane-2-carboxylic acid
CID 70626660

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-chlorooxan-2-yl]urea?
The IUPAC name of [(2S,3S)-3-chlorooxan-2-yl]urea (CID 130765055) is [(2S,3S)-3-chlorooxan-2-yl]urea.
What is the SMILES notation for [(2S,3S)-3-chlorooxan-2-yl]urea?
The canonical SMILES for [(2S,3S)-3-chlorooxan-2-yl]urea is NC(=O)N[C@H]1OCCC[C@@H]1Cl.
What is the InChIKey of [(2S,3S)-3-chlorooxan-2-yl]urea?
The InChIKey is JUZJEDOJPRGKJU-WHFBIAKZSA-N. The full InChI is InChI=1S/C6H11ClN2O2/c7-4-2-1-3-11-5(4)9-6(8)10/h4-5H,1-3H2,(H3,8,9,10)/t4-,5-/m0/s1.
What are the key properties of [(2S,3S)-3-chlorooxan-2-yl]urea?
[(2S,3S)-3-chlorooxan-2-yl]urea has a molecular weight of 178.62 g/mol, XLogP of 0.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-chlorooxan-2-yl]urea is sourced from PubChem (CID 130765055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).