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

C9H11NO4 — CID 67622846

IUPAC2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
SMILESC=CC1=CC=CC(OC)([N+](=O)[O-])C1O
InChIInChI=1S/C9H11NO4/c1-3-7-5-4-6-9(14-2,8(7)11)10(12)13/h3-6,8,11H,1H2,2H3
InChIKeyXNSHETTUPFLVDI-UHFFFAOYSA-N
MW197.19 g/mol
LogP0.65
Rot. Bonds3

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

2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 67622846) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID67622846
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
SMILESC=CC1=CC=CC(OC)([N+](=O)[O-])C1O
InChIInChI=1S/C9H11NO4/c1-3-7-5-4-6-9(14-2,8(7)11)10(12)13/h3-6,8,11H,1H2,2H3
InChIKeyXNSHETTUPFLVDI-UHFFFAOYSA-N
XLogP0.65
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol (CID 67622846) is 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol is C=CC1=CC=CC(OC)([N+](=O)[O-])C1O.
What is the InChIKey of 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is XNSHETTUPFLVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-3-7-5-4-6-9(14-2,8(7)11)10(12)13/h3-6,8,11H,1H2,2H3.
What are the key properties of 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 197.19 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67622846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).