1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea

C13H12N4O4 — CID 4547792

IUPAC1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H12N4O4/c1-21-12-7-4-10(8-14-12)16-13(18)15-9-2-5-11(6-3-9)17(19)20/h2-8H,1H3,(H2,15,16,18)
InChIKeyVEQOEIFRJLOMNJ-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.64
Rot. Bonds4

About 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea

1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea (PubChem CID 4547792) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea
PubChem CID4547792
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea
SMILESCOc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1
InChIInChI=1S/C13H12N4O4/c1-21-12-7-4-10(8-14-12)16-13(18)15-9-2-5-11(6-3-9)17(19)20/h2-8H,1H3,(H2,15,16,18)
InChIKeyVEQOEIFRJLOMNJ-UHFFFAOYSA-N
XLogP2.64
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.64
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-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea (CID 4547792) is 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea is COc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1.
What is the InChIKey of 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea?
The InChIKey is VEQOEIFRJLOMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-21-12-7-4-10(8-14-12)16-13(18)15-9-2-5-11(6-3-9)17(19)20/h2-8H,1H3,(H2,15,16,18).
What are the key properties of 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea?
1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea has a molecular weight of 288.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxy-3-pyridinyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 4547792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).