3-chloropropylurea

C4H9ClN2O — CID 6421120

IUPAC3-chloropropylurea
SMILESNC(=O)NCCCCl
InChIInChI=1S/C4H9ClN2O/c5-2-1-3-7-4(6)8/h1-3H2,(H3,6,7,8)
InChIKeyXRRCUWHNUSUVGY-UHFFFAOYSA-N
MW136.58 g/mol
LogP0.28
Rot. Bonds3

About 3-chloropropylurea

3-chloropropylurea (PubChem CID 6421120) has the molecular formula C4H9ClN2O and a molecular weight of 136.58 g/mol. Its IUPAC name is 3-chloropropylurea.

Molecular Properties

Compound Name3-chloropropylurea
PubChem CID6421120
Molecular FormulaC4H9ClN2O
Molecular Weight136.58 g/mol
Exact Mass136.04
IUPAC Name3-chloropropylurea
SMILESNC(=O)NCCCCl
InChIInChI=1S/C4H9ClN2O/c5-2-1-3-7-4(6)8/h1-3H2,(H3,6,7,8)
InChIKeyXRRCUWHNUSUVGY-UHFFFAOYSA-N
XLogP0.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.58
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(5-chloro-4-oxopentyl)urea
CID 87337319
5-(carbamoylamino)pentanamide;hydrochloride
CID 175794567
12-hydroxydodecylurea
CID 57265418
pentylurea;hydrate
CID 172845599
3-trifluorosilylpropylurea
CID 174136032
N-(3-chloropropyl)-N'-(2-hydroxyethyl)oxamide
CID 108513733
2-(carbamoylamino)ethyl 2-chloroacetate
CID 21179128
3-methoxypropylurea
CID 2064040
butylurea;silicic acid
CID 86735760
3-cyanopropylurea
CID 62667023
5-(carbamoylamino)-2-oxopentanoic acid
CID 13154348
2-(2-chloroethylsulfonylamino)ethylurea
CID 107652346

Frequently Asked Questions

What is the IUPAC name of 3-chloropropylurea?
The IUPAC name of 3-chloropropylurea (CID 6421120) is 3-chloropropylurea.
What is the SMILES notation for 3-chloropropylurea?
The canonical SMILES for 3-chloropropylurea is NC(=O)NCCCCl.
What is the InChIKey of 3-chloropropylurea?
The InChIKey is XRRCUWHNUSUVGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9ClN2O/c5-2-1-3-7-4(6)8/h1-3H2,(H3,6,7,8).
What are the key properties of 3-chloropropylurea?
3-chloropropylurea has a molecular weight of 136.58 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloropropylurea is sourced from PubChem (CID 6421120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).