6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol

C7H8N2O6 — CID 162352468

IUPAC6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol
SMILESCOC1([N+](=O)[O-])C=CC([N+](=O)[O-])=CC1O
InChIInChI=1S/C7H8N2O6/c1-15-7(9(13)14)3-2-5(8(11)12)4-6(7)10/h2-4,6,10H,1H3
InChIKeyNHYDHVYWSHUWCQ-UHFFFAOYSA-N
MW216.15 g/mol
LogP-0.30
Rot. Bonds3

About 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol

6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol (PubChem CID 162352468) has the molecular formula C7H8N2O6 and a molecular weight of 216.15 g/mol. Its IUPAC name is 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol
PubChem CID162352468
Molecular FormulaC7H8N2O6
Molecular Weight216.15 g/mol
Exact Mass216.04
IUPAC Name6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol
SMILESCOC1([N+](=O)[O-])C=CC([N+](=O)[O-])=CC1O
InChIInChI=1S/C7H8N2O6/c1-15-7(9(13)14)3-2-5(8(11)12)4-6(7)10/h2-4,6,10H,1H3
InChIKeyNHYDHVYWSHUWCQ-UHFFFAOYSA-N
XLogP-0.30
TPSA115.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol (CID 162352468) is 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol is COC1([N+](=O)[O-])C=CC([N+](=O)[O-])=CC1O.
What is the InChIKey of 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol?
The InChIKey is NHYDHVYWSHUWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6/c1-15-7(9(13)14)3-2-5(8(11)12)4-6(7)10/h2-4,6,10H,1H3.
What are the key properties of 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol?
6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol has a molecular weight of 216.15 g/mol, XLogP of -0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3,6-dinitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 162352468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).