1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea

C15H15N3O5 — CID 970434

IUPAC1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C15H15N3O5/c1-22-13-7-11(8-14(9-13)23-2)17-15(19)16-10-4-3-5-12(6-10)18(20)21/h3-9H,1-2H3,(H2,16,17,19)
InChIKeyCZUGYJJSQZAZIB-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.26
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea

1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea (PubChem CID 970434) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea
PubChem CID970434
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea
SMILESCOc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1
InChIInChI=1S/C15H15N3O5/c1-22-13-7-11(8-14(9-13)23-2)17-15(19)16-10-4-3-5-12(6-10)18(20)21/h3-9H,1-2H3,(H2,16,17,19)
InChIKeyCZUGYJJSQZAZIB-UHFFFAOYSA-N
XLogP3.26
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea (CID 970434) is 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea is COc1cc(NC(=O)Nc2cccc([N+](=O)[O-])c2)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea?
The InChIKey is CZUGYJJSQZAZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c1-22-13-7-11(8-14(9-13)23-2)17-15(19)16-10-4-3-5-12(6-10)18(20)21/h3-9H,1-2H3,(H2,16,17,19).
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea?
1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea has a molecular weight of 317.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-(3-nitrophenyl)urea is sourced from PubChem (CID 970434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).