1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea

C15H14BrN3O3 — CID 108901627

IUPAC1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
SMILESO=C(NCCc1cccc(Br)c1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrN3O3/c16-12-4-1-3-11(9-12)7-8-17-15(20)18-13-5-2-6-14(10-13)19(21)22/h1-6,9-10H,7-8H2,(H2,17,18,20)
InChIKeyMFKFPLDMUOZBRO-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.72
Rot. Bonds5

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

1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea (PubChem CID 108901627) has the molecular formula C15H14BrN3O3 and a molecular weight of 364.20 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
PubChem CID108901627
Molecular FormulaC15H14BrN3O3
Molecular Weight364.20 g/mol
Exact Mass363.02
IUPAC Name1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea
SMILESO=C(NCCc1cccc(Br)c1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14BrN3O3/c16-12-4-1-3-11(9-12)7-8-17-15(20)18-13-5-2-6-14(10-13)19(21)22/h1-6,9-10H,7-8H2,(H2,17,18,20)
InChIKeyMFKFPLDMUOZBRO-UHFFFAOYSA-N
XLogP3.72
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.72
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-[2-(3-bromophenyl)ethyl]-3-(3-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

Related Compounds

3-[2-(3-bromophenyl)ethylcarbamoylamino]benzoic acid
CID 108901553
3-[(4-bromophenyl)carbamoylamino]-N-(3-nitrophenyl)propanamide
CID 55773716
1-[2-(3-bromophenyl)ethyl]-3-naphthalen-2-ylurea
CID 108901727
1-(4-aminophenyl)-3-[2-(3-bromophenyl)ethyl]urea
CID 108897082
1-(3-nitrophenyl)-3-(3-sulfamoylpropyl)urea
CID 61131314
1-(3-nitrophenyl)-3-[2-(propylamino)ethyl]urea
CID 55100826
1-(2-azidoethyl)-3-(3-nitrophenyl)urea
CID 61343252
2-[4-[2-(3-bromophenyl)ethylcarbamoylamino]phenyl]acetic acid
CID 108901676
1-(5-methyl-6-oxo-1H-pyridin-3-yl)-3-[2-(3-nitrophenyl)ethyl]urea
CID 75433875
1-[(3-fluorophenyl)methyl]-3-(3-nitrophenyl)urea
CID 108898481
1-[2-(3-bromophenyl)ethyl]-3-(3,4-diethoxyphenyl)urea
CID 108901661
1-(3-hydroxypentyl)-3-(3-nitrophenyl)urea
CID 115701849

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea (CID 108901627) is 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea is O=C(NCCc1cccc(Br)c1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea?
The InChIKey is MFKFPLDMUOZBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O3/c16-12-4-1-3-11(9-12)7-8-17-15(20)18-13-5-2-6-14(10-13)19(21)22/h1-6,9-10H,7-8H2,(H2,17,18,20).
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea?
1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea has a molecular weight of 364.20 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-3-(3-nitrophenyl)urea is sourced from PubChem (CID 108901627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).