methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate

C8H8N4O8 — CID 88745401

IUPACmethyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])=C1N
InChIInChI=1S/C8H8N4O8/c1-20-7(13)4-2-8(11(16)17,12(18)19)3-5(6(4)9)10(14)15/h2H,3,9H2,1H3
InChIKeyKLMUAMZPIFWMHV-UHFFFAOYSA-N
MW288.17 g/mol
LogP-0.81
Rot. Bonds4

About methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate

methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate (PubChem CID 88745401) has the molecular formula C8H8N4O8 and a molecular weight of 288.17 g/mol. Its IUPAC name is methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
PubChem CID88745401
Molecular FormulaC8H8N4O8
Molecular Weight288.17 g/mol
Exact Mass288.03
IUPAC Namemethyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])=C1N
InChIInChI=1S/C8H8N4O8/c1-20-7(13)4-2-8(11(16)17,12(18)19)3-5(6(4)9)10(14)15/h2H,3,9H2,1H3
InChIKeyKLMUAMZPIFWMHV-UHFFFAOYSA-N
XLogP-0.81
TPSA181.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate (CID 88745401) is methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC([N+](=O)[O-])([N+](=O)[O-])CC([N+](=O)[O-])=C1N.
What is the InChIKey of methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is KLMUAMZPIFWMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O8/c1-20-7(13)4-2-8(11(16)17,12(18)19)3-5(6(4)9)10(14)15/h2H,3,9H2,1H3.
What are the key properties of methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate?
methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 288.17 g/mol, XLogP of -0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-3,3,5-trinitrocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 88745401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).