1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea

C11H14ClN3O — CID 23342928

IUPAC1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea
SMILESO=C(NCCCl)NN1Cc2ccccc2C1
InChIInChI=1S/C11H14ClN3O/c12-5-6-13-11(16)14-15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H2,13,14,16)
InChIKeyQWEVGYHMFWWSMB-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.46
Rot. Bonds3

About 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea

1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea (PubChem CID 23342928) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea
PubChem CID23342928
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea
SMILESO=C(NCCCl)NN1Cc2ccccc2C1
InChIInChI=1S/C11H14ClN3O/c12-5-6-13-11(16)14-15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H2,13,14,16)
InChIKeyQWEVGYHMFWWSMB-UHFFFAOYSA-N
XLogP1.46
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea (CID 23342928) is 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea is O=C(NCCCl)NN1Cc2ccccc2C1.
What is the InChIKey of 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea?
The InChIKey is QWEVGYHMFWWSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c12-5-6-13-11(16)14-15-7-9-3-1-2-4-10(9)8-15/h1-4H,5-8H2,(H2,13,14,16).
What are the key properties of 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea?
1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea has a molecular weight of 239.71 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(1,3-dihydroisoindol-2-yl)urea is sourced from PubChem (CID 23342928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).