1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea

C15H14ClN3O3 — CID 110294452

IUPAC1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3O3/c16-12-3-5-13(6-4-12)18-15(20)17-10-9-11-1-7-14(8-2-11)19(21)22/h1-8H,9-10H2,(H2,17,18,20)
InChIKeyKMOBTPOOIVNICU-UHFFFAOYSA-N
MW319.75 g/mol
LogP3.61
Rot. Bonds5

About 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea (PubChem CID 110294452) has the molecular formula C15H14ClN3O3 and a molecular weight of 319.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea
PubChem CID110294452
Molecular FormulaC15H14ClN3O3
Molecular Weight319.75 g/mol
Exact Mass319.07
IUPAC Name1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClN3O3/c16-12-3-5-13(6-4-12)18-15(20)17-10-9-11-1-7-14(8-2-11)19(21)22/h1-8H,9-10H2,(H2,17,18,20)
InChIKeyKMOBTPOOIVNICU-UHFFFAOYSA-N
XLogP3.61
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea (CID 110294452) is 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea is O=C(NCCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea?
The InChIKey is KMOBTPOOIVNICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3/c16-12-3-5-13(6-4-12)18-15(20)17-10-9-11-1-7-14(8-2-11)19(21)22/h1-8H,9-10H2,(H2,17,18,20).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea has a molecular weight of 319.75 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(4-nitrophenyl)ethyl]urea is sourced from PubChem (CID 110294452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).