1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea

C9H9Cl4N3O — CID 2327323

IUPAC1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea
SMILESO=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl4N3O/c10-1-2-14-9(17)16-15-8-6(12)3-5(11)4-7(8)13/h3-4,15H,1-2H2,(H2,14,16,17)
InChIKeyQEYVWEOQYDUBQN-UHFFFAOYSA-N
MW317.00 g/mol
LogP3.51
Rot. Bonds4

About 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea

1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea (PubChem CID 2327323) has the molecular formula C9H9Cl4N3O and a molecular weight of 317.00 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea
PubChem CID2327323
Molecular FormulaC9H9Cl4N3O
Molecular Weight317.00 g/mol
Exact Mass314.95
IUPAC Name1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea
SMILESO=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C9H9Cl4N3O/c10-1-2-14-9(17)16-15-8-6(12)3-5(11)4-7(8)13/h3-4,15H,1-2H2,(H2,14,16,17)
InChIKeyQEYVWEOQYDUBQN-UHFFFAOYSA-N
XLogP3.51
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.00
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea?
The IUPAC name of 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea (CID 2327323) is 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea?
The canonical SMILES for 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea is O=C(NCCCl)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea?
The InChIKey is QEYVWEOQYDUBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl4N3O/c10-1-2-14-9(17)16-15-8-6(12)3-5(11)4-7(8)13/h3-4,15H,1-2H2,(H2,14,16,17).
What are the key properties of 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea?
1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea has a molecular weight of 317.00 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-(2,4,6-trichloroanilino)urea is sourced from PubChem (CID 2327323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).