6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol

C7H8N2O5 — CID 87593431

IUPAC6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol
SMILESCC1([N+](=O)[O-])CC=CC([N+](=O)[O-])=C1O
InChIInChI=1S/C7H8N2O5/c1-7(9(13)14)4-2-3-5(6(7)10)8(11)12/h2-3,10H,4H2,1H3
InChIKeyPZUZHELUVKNFQQ-UHFFFAOYSA-N
MW200.15 g/mol
LogP1.03
Rot. Bonds2

About 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol

6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol (PubChem CID 87593431) has the molecular formula C7H8N2O5 and a molecular weight of 200.15 g/mol. Its IUPAC name is 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol
PubChem CID87593431
Molecular FormulaC7H8N2O5
Molecular Weight200.15 g/mol
Exact Mass200.04
IUPAC Name6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol
SMILESCC1([N+](=O)[O-])CC=CC([N+](=O)[O-])=C1O
InChIInChI=1S/C7H8N2O5/c1-7(9(13)14)4-2-3-5(6(7)10)8(11)12/h2-3,10H,4H2,1H3
InChIKeyPZUZHELUVKNFQQ-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-chloro-6-methyl-6-nitrocyclohexa-1,3-diene
CID 154424742
2-chloro-6-ethyl-6-nitrocyclohexa-1,3-diene
CID 154405140
1-methyl-4-nitro-3-(trifluoromethyl)cyclohepta-1,3,5-triene
CID 162571887
4,5-dimethyl-4-nitrocyclohexene
CID 163844382
3-methoxysulfanyl-2-methyl-4-nitrocyclohepta-1,3,5-triene
CID 166866150
2-bromo-6-nitro-6-propylcyclohexa-1,3-diene
CID 21183715
4-chloro-1-methyl-3-nitrocyclohepta-1,3,5-triene
CID 143291046
3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol
CID 78069449
3,7,7-trimethyl-2,4-dinitrocyclohepta-1,3,5-triene
CID 143078871
6-[hydroxy-(4-nitrophenyl)methyl]-4,4-dimethylcyclohex-2-en-1-one
CID 102295657
5-hydroxy-5-methylcyclohex-2-en-1-one
CID 89287800
2-chloro-5,5-dinitrocyclohexa-1,3-diene
CID 174871216

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol?
The IUPAC name of 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol (CID 87593431) is 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol is CC1([N+](=O)[O-])CC=CC([N+](=O)[O-])=C1O.
What is the InChIKey of 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol?
The InChIKey is PZUZHELUVKNFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O5/c1-7(9(13)14)4-2-3-5(6(7)10)8(11)12/h2-3,10H,4H2,1H3.
What are the key properties of 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol?
6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol has a molecular weight of 200.15 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2,6-dinitrocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 87593431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).