5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol

C7H8N2O5 — CID 160794330

IUPAC5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol
SMILESCC1=CC=CC(O)C1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H8N2O5/c1-5-3-2-4-6(10)7(5,8(11)12)9(13)14/h2-4,6,10H,1H3
InChIKeyKONUQBIQLJEGNY-UHFFFAOYSA-N
MW200.15 g/mol
LogP0.11
Rot. Bonds2

About 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol

5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol (PubChem CID 160794330) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol
PubChem CID160794330
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol
SMILESCC1=CC=CC(O)C1([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H8N2O5/c1-5-3-2-4-6(10)7(5,8(11)12)9(13)14/h2-4,6,10H,1H3
InChIKeyKONUQBIQLJEGNY-UHFFFAOYSA-N
XLogP0.11
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol (CID 160794330) is 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol is CC1=CC=CC(O)C1([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol?
The InChIKey is KONUQBIQLJEGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c1-5-3-2-4-6(10)7(5,8(11)12)9(13)14/h2-4,6,10H,1H3.
What are the key properties of 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol?
5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol has a molecular weight of 200.15 g/mol, XLogP of 0.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6,6-dinitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 160794330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).