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

C8H11NO3 — CID 175018332

IUPAC1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCCC1(O)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C8H11NO3/c1-2-8(10)6-4-3-5-7(8)9(11)12/h3-7,10H,2H2,1H3
InChIKeyKPFVFRAWAYFWEB-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.90
Rot. Bonds2

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

1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 175018332) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID175018332
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCCC1(O)C=CC=CC1[N+](=O)[O-]
InChIInChI=1S/C8H11NO3/c1-2-8(10)6-4-3-5-7(8)9(11)12/h3-7,10H,2H2,1H3
InChIKeyKPFVFRAWAYFWEB-UHFFFAOYSA-N
XLogP0.90
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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-ethyl-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol (CID 175018332) is 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol is CCC1(O)C=CC=CC1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is KPFVFRAWAYFWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-2-8(10)6-4-3-5-7(8)9(11)12/h3-7,10H,2H2,1H3.
What are the key properties of 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol?
1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 169.18 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 175018332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).