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

C7H9NO4 — CID 139806556

IUPAC6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1([N+](=O)[O-])C=CC=CC1O
InChIInChI=1S/C7H9NO4/c1-12-7(8(10)11)5-3-2-4-6(7)9/h2-6,9H,1H3
InChIKeyYHJASBNIEUFDLZ-UHFFFAOYSA-N
MW171.15 g/mol
LogP0.09
Rot. Bonds2

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

6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 139806556) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
PubChem CID139806556
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol
SMILESCOC1([N+](=O)[O-])C=CC=CC1O
InChIInChI=1S/C7H9NO4/c1-12-7(8(10)11)5-3-2-4-6(7)9/h2-6,9H,1H3
InChIKeyYHJASBNIEUFDLZ-UHFFFAOYSA-N
XLogP0.09
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 50.09
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 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol (CID 139806556) is 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol is COC1([N+](=O)[O-])C=CC=CC1O.
What is the InChIKey of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is YHJASBNIEUFDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c1-12-7(8(10)11)5-3-2-4-6(7)9/h2-6,9H,1H3.
What are the key properties of 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol?
6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 171.15 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-6-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 139806556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).