1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea

C15H13N3O5 — CID 24818487

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-9-11(3-2-4-12(9)18(20)21)17-15(19)16-10-5-6-13-14(7-10)23-8-22-13/h2-7H,8H2,1H3,(H2,16,17,19)
InChIKeySNCCNVXCYGSQAI-UHFFFAOYSA-N
MW315.29 g/mol
LogP3.28
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea (PubChem CID 24818487) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea
PubChem CID24818487
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea
SMILESCc1c(NC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O5/c1-9-11(3-2-4-12(9)18(20)21)17-15(19)16-10-5-6-13-14(7-10)23-8-22-13/h2-7H,8H2,1H3,(H2,16,17,19)
InChIKeySNCCNVXCYGSQAI-UHFFFAOYSA-N
XLogP3.28
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 53.28
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-yl)-3-(2-methyl-3-nitrophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea (CID 24818487) is 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea is Cc1c(NC(=O)Nc2ccc3c(c2)OCO3)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea?
The InChIKey is SNCCNVXCYGSQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-9-11(3-2-4-12(9)18(20)21)17-15(19)16-10-5-6-13-14(7-10)23-8-22-13/h2-7H,8H2,1H3,(H2,16,17,19).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-3-nitrophenyl)urea has a molecular weight of 315.29 g/mol, XLogP of 3.28, 3 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-yl)-3-(2-methyl-3-nitrophenyl)urea is sourced from PubChem (CID 24818487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).