1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea

C13H9BrClN3O3 — CID 11349236

IUPAC1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrClN3O3/c14-8-2-1-3-10(6-8)16-13(19)17-11-7-9(15)4-5-12(11)18(20)21/h1-7H,(H2,16,17,19)
InChIKeySDDAUARQYMNCKA-UHFFFAOYSA-N
MW370.59 g/mol
LogP4.65
Rot. Bonds3

About 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea

1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea (PubChem CID 11349236) has the molecular formula C13H9BrClN3O3 and a molecular weight of 370.59 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea
PubChem CID11349236
Molecular FormulaC13H9BrClN3O3
Molecular Weight370.59 g/mol
Exact Mass368.95
IUPAC Name1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea
SMILESO=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H9BrClN3O3/c14-8-2-1-3-10(6-8)16-13(19)17-11-7-9(15)4-5-12(11)18(20)21/h1-7H,(H2,16,17,19)
InChIKeySDDAUARQYMNCKA-UHFFFAOYSA-N
XLogP4.65
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.59
LogP ≤ 54.65
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'}

Analyze 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea?
The IUPAC name of 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea (CID 11349236) is 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea.
What is the SMILES notation for 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea?
The canonical SMILES for 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea is O=C(Nc1cccc(Br)c1)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea?
The InChIKey is SDDAUARQYMNCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClN3O3/c14-8-2-1-3-10(6-8)16-13(19)17-11-7-9(15)4-5-12(11)18(20)21/h1-7H,(H2,16,17,19).
What are the key properties of 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea?
1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea has a molecular weight of 370.59 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-(5-chloro-2-nitrophenyl)urea is sourced from PubChem (CID 11349236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).