methyl 3,5-dinitrobenzenecarboximidate

C8H7N3O5 — CID 10105071

IUPACmethyl 3,5-dinitrobenzenecarboximidate
SMILES[H]/N=C(\OC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O5/c1-16-8(9)5-2-6(10(12)13)4-7(3-5)11(14)15/h2-4,9H,1H3/b9-8-
InChIKeyNYBPSDAHZWJNCJ-HJWRWDBZSA-N
MW225.16 g/mol
LogP1.47
Rot. Bonds3

About methyl 3,5-dinitrobenzenecarboximidate

methyl 3,5-dinitrobenzenecarboximidate (PubChem CID 10105071) has the molecular formula C8H7N3O5 and a molecular weight of 225.16 g/mol. Its IUPAC name is methyl 3,5-dinitrobenzenecarboximidate.

Molecular Properties

Compound Namemethyl 3,5-dinitrobenzenecarboximidate
PubChem CID10105071
Molecular FormulaC8H7N3O5
Molecular Weight225.16 g/mol
Exact Mass225.04
IUPAC Namemethyl 3,5-dinitrobenzenecarboximidate
SMILES[H]/N=C(\OC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C8H7N3O5/c1-16-8(9)5-2-6(10(12)13)4-7(3-5)11(14)15/h2-4,9H,1H3/b9-8-
InChIKeyNYBPSDAHZWJNCJ-HJWRWDBZSA-N
XLogP1.47
TPSA119.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.16
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 methyl 3,5-dinitrobenzenecarboximidate?
The IUPAC name of methyl 3,5-dinitrobenzenecarboximidate (CID 10105071) is methyl 3,5-dinitrobenzenecarboximidate.
What is the SMILES notation for methyl 3,5-dinitrobenzenecarboximidate?
The canonical SMILES for methyl 3,5-dinitrobenzenecarboximidate is [H]/N=C(\OC)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3,5-dinitrobenzenecarboximidate?
The InChIKey is NYBPSDAHZWJNCJ-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H7N3O5/c1-16-8(9)5-2-6(10(12)13)4-7(3-5)11(14)15/h2-4,9H,1H3/b9-8-.
What are the key properties of methyl 3,5-dinitrobenzenecarboximidate?
methyl 3,5-dinitrobenzenecarboximidate has a molecular weight of 225.16 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dinitrobenzenecarboximidate is sourced from PubChem (CID 10105071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).