1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea

C15H13N3O5 — CID 2943796

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5/c19-15(17-11-2-4-12(5-3-11)18(20)21)16-8-10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H2,16,17,19)
InChIKeyRMJYMBIJKXIKBI-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.65
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea (PubChem CID 2943796) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
PubChem CID2943796
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O5/c19-15(17-11-2-4-12(5-3-11)18(20)21)16-8-10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H2,16,17,19)
InChIKeyRMJYMBIJKXIKBI-UHFFFAOYSA-N
XLogP2.65
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.65
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-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea (CID 2943796) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea is O=C(NCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea?
The InChIKey is RMJYMBIJKXIKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c19-15(17-11-2-4-12(5-3-11)18(20)21)16-8-10-1-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H2,16,17,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea has a molecular weight of 315.29 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-nitrophenyl)urea is sourced from PubChem (CID 2943796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).