1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea

C15H14BrN3O4 — CID 108898973

IUPAC1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C15H14BrN3O4/c1-23-14-6-5-12(19(21)22)8-13(14)18-15(20)17-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyKIAINRAAONEMEP-UHFFFAOYSA-N
MW380.20 g/mol
LogP3.69
Rot. Bonds5

About 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea

1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea (PubChem CID 108898973) has the molecular formula C15H14BrN3O4 and a molecular weight of 380.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
PubChem CID108898973
Molecular FormulaC15H14BrN3O4
Molecular Weight380.20 g/mol
Exact Mass379.02
IUPAC Name1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)NCc1cccc(Br)c1
InChIInChI=1S/C15H14BrN3O4/c1-23-14-6-5-12(19(21)22)8-13(14)18-15(20)17-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18,20)
InChIKeyKIAINRAAONEMEP-UHFFFAOYSA-N
XLogP3.69
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)methyl]-3-(2-methoxy-5-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

1-[(4-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108899563
2-(3-bromophenyl)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 100698766
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
1-[(2-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108877389
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495314
2-hydroxy-3-[(2-methoxy-5-nitrophenyl)carbamoylamino]propanoic acid
CID 66165701
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 19258999
1-[(4-ethoxyphenoxy)methyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 108890892
1-[2-(4-fluorophenoxy)ethyl]-3-(2-methoxy-5-nitrophenyl)urea
CID 47031754
1-(2-iodophenyl)-3-(2-methoxy-5-nitrophenyl)urea
CID 108869061
(2S)-N-(benzylcarbamoyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 8947335
1-(furan-2-ylmethyl)-3-[2-[2-[(2-methoxy-5-nitrophenyl)carbamoyl]hydrazinyl]-2-oxoethyl]urea
CID 4613437

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The IUPAC name of 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea (CID 108898973) is 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea is COc1ccc([N+](=O)[O-])cc1NC(=O)NCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
The InChIKey is KIAINRAAONEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3O4/c1-23-14-6-5-12(19(21)22)8-13(14)18-15(20)17-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18,20).
What are the key properties of 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea?
1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea has a molecular weight of 380.20 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-3-(2-methoxy-5-nitrophenyl)urea is sourced from PubChem (CID 108898973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).