(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol

C7H8N2O6 — CID 174717778

IUPAC(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol
SMILESO=[N+]([O-])C1C=CC=CC1(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C7H8N2O6/c10-6(11)7(9(14)15)4-2-1-3-5(7)8(12)13/h1-6,10-11H
InChIKeyNAXHDRLQURBEGR-UHFFFAOYSA-N
MW216.15 g/mol
LogP-0.92
Rot. Bonds3

About (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol

(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol (PubChem CID 174717778) has the molecular formula C7H8N2O6 and a molecular weight of 216.15 g/mol. Its IUPAC name is (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol.

Molecular Properties

Compound Name(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol
PubChem CID174717778
Molecular FormulaC7H8N2O6
Molecular Weight216.15 g/mol
Exact Mass216.04
IUPAC Name(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol
SMILESO=[N+]([O-])C1C=CC=CC1(C(O)O)[N+](=O)[O-]
InChIInChI=1S/C7H8N2O6/c10-6(11)7(9(14)15)4-2-1-3-5(7)8(12)13/h1-6,10-11H
InChIKeyNAXHDRLQURBEGR-UHFFFAOYSA-N
XLogP-0.92
TPSA126.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.15
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
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 (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol?
The IUPAC name of (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol (CID 174717778) is (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol.
What is the SMILES notation for (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol?
The canonical SMILES for (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol is O=[N+]([O-])C1C=CC=CC1(C(O)O)[N+](=O)[O-].
What is the InChIKey of (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol?
The InChIKey is NAXHDRLQURBEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O6/c10-6(11)7(9(14)15)4-2-1-3-5(7)8(12)13/h1-6,10-11H.
What are the key properties of (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol?
(1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol has a molecular weight of 216.15 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,6-dinitrocyclohexa-2,4-dien-1-yl)methanediol is sourced from PubChem (CID 174717778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).