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

C8H11NO3 — CID 150679353

IUPAC1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1=CC([N+](=O)[O-])C(C)(O)C=C1
InChIInChI=1S/C8H11NO3/c1-6-3-4-8(2,10)7(5-6)9(11)12/h3-5,7,10H,1-2H3
InChIKeyJHNUDUWNPSTBHW-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.90
Rot. Bonds1

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

1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 150679353) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID150679353
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCC1=CC([N+](=O)[O-])C(C)(O)C=C1
InChIInChI=1S/C8H11NO3/c1-6-3-4-8(2,10)7(5-6)9(11)12/h3-5,7,10H,1-2H3
InChIKeyJHNUDUWNPSTBHW-UHFFFAOYSA-N
XLogP0.90
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.90
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 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol (CID 150679353) is 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol is CC1=CC([N+](=O)[O-])C(C)(O)C=C1.
What is the InChIKey of 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is JHNUDUWNPSTBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-6-3-4-8(2,10)7(5-6)9(11)12/h3-5,7,10H,1-2H3.
What are the key properties of 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol?
1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 169.18 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 150679353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).