1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine

C14H10N2O4 — CID 691620

IUPAC1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2
InChIInChI=1S/C14H10N2O4/c17-16(18)12-7-14-13(19-9-20-14)6-10(12)8-15-11-4-2-1-3-5-11/h1-8H,9H2/b15-8+
InChIKeyXEQQXDGJVCIHHN-OVCLIPMQSA-N
MW270.24 g/mol
LogP3.07
Rot. Bonds3

About 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine

1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine (PubChem CID 691620) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine.

Molecular Properties

Compound Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine
PubChem CID691620
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine
SMILESO=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2
InChIInChI=1S/C14H10N2O4/c17-16(18)12-7-14-13(19-9-20-14)6-10(12)8-15-11-4-2-1-3-5-11/h1-8H,9H2/b15-8+
InChIKeyXEQQXDGJVCIHHN-OVCLIPMQSA-N
XLogP3.07
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine?
The IUPAC name of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine (CID 691620) is 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine.
What is the SMILES notation for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine?
The canonical SMILES for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine is O=[N+]([O-])c1cc2c(cc1/C=N/c1ccccc1)OCO2.
What is the InChIKey of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine?
The InChIKey is XEQQXDGJVCIHHN-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-16(18)12-7-14-13(19-9-20-14)6-10(12)8-15-11-4-2-1-3-5-11/h1-8H,9H2/b15-8+.
What are the key properties of 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine?
1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine has a molecular weight of 270.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-nitro-1,3-benzodioxol-5-yl)-N-phenylmethanimine is sourced from PubChem (CID 691620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).