3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol

C9H13NO3 — CID 78069449

IUPAC3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C)(C)CC(O)=C1[N+](=O)[O-]
InChIInChI=1S/C9H13NO3/c1-6-4-9(2,3)5-7(11)8(6)10(12)13/h4,11H,5H2,1-3H3
InChIKeyRRDAEGHJTZNHKZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP2.41
Rot. Bonds1

About 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol

3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol (PubChem CID 78069449) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol.

Molecular Properties

Compound Name3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol
PubChem CID78069449
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol
SMILESCC1=CC(C)(C)CC(O)=C1[N+](=O)[O-]
InChIInChI=1S/C9H13NO3/c1-6-4-9(2,3)5-7(11)8(6)10(12)13/h4,11H,5H2,1-3H3
InChIKeyRRDAEGHJTZNHKZ-UHFFFAOYSA-N
XLogP2.41
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 52.41
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 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol?
The IUPAC name of 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol (CID 78069449) is 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol.
What is the SMILES notation for 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol?
The canonical SMILES for 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol is CC1=CC(C)(C)CC(O)=C1[N+](=O)[O-].
What is the InChIKey of 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol?
The InChIKey is RRDAEGHJTZNHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-6-4-9(2,3)5-7(11)8(6)10(12)13/h4,11H,5H2,1-3H3.
What are the key properties of 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol?
3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol has a molecular weight of 183.21 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-2-nitrocyclohexa-1,3-dien-1-ol is sourced from PubChem (CID 78069449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).