1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea

C8H9Cl2N3O — CID 2343573

IUPAC1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea
SMILESO=C(NCCCl)Nc1cccnc1Cl
InChIInChI=1S/C8H9Cl2N3O/c9-3-5-12-8(14)13-6-2-1-4-11-7(6)10/h1-2,4H,3,5H2,(H2,12,13,14)
InChIKeyFWXMDQVQGKOLAS-UHFFFAOYSA-N
MW234.09 g/mol
LogP2.10
Rot. Bonds3

About 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea

1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea (PubChem CID 2343573) has the molecular formula C8H9Cl2N3O and a molecular weight of 234.09 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea
PubChem CID2343573
Molecular FormulaC8H9Cl2N3O
Molecular Weight234.09 g/mol
Exact Mass233.01
IUPAC Name1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea
SMILESO=C(NCCCl)Nc1cccnc1Cl
InChIInChI=1S/C8H9Cl2N3O/c9-3-5-12-8(14)13-6-2-1-4-11-7(6)10/h1-2,4H,3,5H2,(H2,12,13,14)
InChIKeyFWXMDQVQGKOLAS-UHFFFAOYSA-N
XLogP2.10
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.09
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea (CID 2343573) is 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea is O=C(NCCCl)Nc1cccnc1Cl.
What is the InChIKey of 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea?
The InChIKey is FWXMDQVQGKOLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N3O/c9-3-5-12-8(14)13-6-2-1-4-11-7(6)10/h1-2,4H,3,5H2,(H2,12,13,14).
What are the key properties of 1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea?
1-(2-chloroethyl)-3-(2-chloro-3-pyridinyl)urea has a molecular weight of 234.09 g/mol, XLogP of 2.10, 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-(2-chloro-3-pyridinyl)urea is sourced from PubChem (CID 2343573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).