[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea

C9H8N4O5 — CID 2364424

IUPAC[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H8N4O5/c10-9(14)12-11-3-5-1-7-8(18-4-17-7)2-6(5)13(15)16/h1-3H,4H2,(H3,10,12,14)
InChIKeyPAFJHYURNHPEJN-UHFFFAOYSA-N
MW252.19 g/mol
LogP0.33
Rot. Bonds3

About [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea

[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea (PubChem CID 2364424) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea.

Molecular Properties

Compound Name[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
PubChem CID2364424
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea
SMILESNC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2
InChIInChI=1S/C9H8N4O5/c10-9(14)12-11-3-5-1-7-8(18-4-17-7)2-6(5)13(15)16/h1-3H,4H2,(H3,10,12,14)
InChIKeyPAFJHYURNHPEJN-UHFFFAOYSA-N
XLogP0.33
TPSA129.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea?
The IUPAC name of [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea (CID 2364424) is [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea.
What is the SMILES notation for [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea?
The canonical SMILES for [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea is NC(=O)NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea?
The InChIKey is PAFJHYURNHPEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O5/c10-9(14)12-11-3-5-1-7-8(18-4-17-7)2-6(5)13(15)16/h1-3H,4H2,(H3,10,12,14).
What are the key properties of [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea?
[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea has a molecular weight of 252.19 g/mol, XLogP of 0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]urea is sourced from PubChem (CID 2364424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).