1-methyl-6-nitrocyclohexa-2,4-dien-1-ol

C7H9NO3 — CID 172782553

IUPAC1-methyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1(O)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C7H9NO3/c1-7(9)5-3-2-4-6(7)8(10)11/h2-6,9H,1H3
InChIKeyOLLWZJQCAYXVQF-UHFFFAOYSA-N
MW155.15 g/mol
LogP0.51
Rot. Bonds1

About 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol

1-methyl-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 172782553) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-methyl-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID172782553
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name1-methyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1(O)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C7H9NO3/c1-7(9)5-3-2-4-6(7)8(10)11/h2-6,9H,1H3
InChIKeyOLLWZJQCAYXVQF-UHFFFAOYSA-N
XLogP0.51
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol (CID 172782553) is 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol is CC1(O)C=CC=CC1[N+](=O)[O-].
What is the InChIKey of 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is OLLWZJQCAYXVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3/c1-7(9)5-3-2-4-6(7)8(10)11/h2-6,9H,1H3.
What are the key properties of 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol?
1-methyl-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 155.15 g/mol, XLogP of 0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 172782553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).