1-(2-methoxy-5-nitrophenyl)-3-phenylurea

C14H13N3O4 — CID 832985

IUPAC1-(2-methoxy-5-nitrophenyl)-3-phenylurea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C14H13N3O4/c1-21-13-8-7-11(17(19)20)9-12(13)16-14(18)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,15,16,18)
InChIKeyRRTMMOJLZVSKHN-UHFFFAOYSA-N
MW287.28 g/mol
LogP3.25
Rot. Bonds4

About 1-(2-methoxy-5-nitrophenyl)-3-phenylurea

1-(2-methoxy-5-nitrophenyl)-3-phenylurea (PubChem CID 832985) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-(2-methoxy-5-nitrophenyl)-3-phenylurea.

Molecular Properties

Compound Name1-(2-methoxy-5-nitrophenyl)-3-phenylurea
PubChem CID832985
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name1-(2-methoxy-5-nitrophenyl)-3-phenylurea
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1
InChIInChI=1S/C14H13N3O4/c1-21-13-8-7-11(17(19)20)9-12(13)16-14(18)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,15,16,18)
InChIKeyRRTMMOJLZVSKHN-UHFFFAOYSA-N
XLogP3.25
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 53.25
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-phenylurea?
The IUPAC name of 1-(2-methoxy-5-nitrophenyl)-3-phenylurea (CID 832985) is 1-(2-methoxy-5-nitrophenyl)-3-phenylurea.
What is the SMILES notation for 1-(2-methoxy-5-nitrophenyl)-3-phenylurea?
The canonical SMILES for 1-(2-methoxy-5-nitrophenyl)-3-phenylurea is COc1ccc([N+](=O)[O-])cc1NC(=O)Nc1ccccc1.
What is the InChIKey of 1-(2-methoxy-5-nitrophenyl)-3-phenylurea?
The InChIKey is RRTMMOJLZVSKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-21-13-8-7-11(17(19)20)9-12(13)16-14(18)15-10-5-3-2-4-6-10/h2-9H,1H3,(H2,15,16,18).
What are the key properties of 1-(2-methoxy-5-nitrophenyl)-3-phenylurea?
1-(2-methoxy-5-nitrophenyl)-3-phenylurea has a molecular weight of 287.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-5-nitrophenyl)-3-phenylurea is sourced from PubChem (CID 832985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).