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

C8H9NO3 — CID 139503576

IUPAC6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESC=CC1([N+](=O)[O-])C=CC=CC1O
InChIInChI=1S/C8H9NO3/c1-2-8(9(11)12)6-4-3-5-7(8)10/h2-7,10H,1H2
InChIKeyFCHBRBPJEBBTBL-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.67
Rot. Bonds2

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

6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 139503576) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID139503576
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol
SMILESC=CC1([N+](=O)[O-])C=CC=CC1O
InChIInChI=1S/C8H9NO3/c1-2-8(9(11)12)6-4-3-5-7(8)10/h2-7,10H,1H2
InChIKeyFCHBRBPJEBBTBL-UHFFFAOYSA-N
XLogP0.67
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol (CID 139503576) is 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol is C=CC1([N+](=O)[O-])C=CC=CC1O.
What is the InChIKey of 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is FCHBRBPJEBBTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-2-8(9(11)12)6-4-3-5-7(8)10/h2-7,10H,1H2.
What are the key properties of 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol?
6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 167.16 g/mol, XLogP of 0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethenyl-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139503576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).