(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate

C9H11NO7S — CID 88635638

IUPAC(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate
SMILESCOC1=C(C=O)C=CC(OS(C)(=O)=O)([N+](=O)[O-])C1
InChIInChI=1S/C9H11NO7S/c1-16-8-5-9(10(12)13,17-18(2,14)15)4-3-7(8)6-11/h3-4,6H,5H2,1-2H3
InChIKeyYWFVJYFQRXHZDU-UHFFFAOYSA-N
MW277.25 g/mol
LogP-0.01
Rot. Bonds5

About (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate

(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate (PubChem CID 88635638) has the molecular formula C9H11NO7S and a molecular weight of 277.25 g/mol. Its IUPAC name is (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate.

Molecular Properties

Compound Name(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate
PubChem CID88635638
Molecular FormulaC9H11NO7S
Molecular Weight277.25 g/mol
Exact Mass277.03
IUPAC Name(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate
SMILESCOC1=C(C=O)C=CC(OS(C)(=O)=O)([N+](=O)[O-])C1
InChIInChI=1S/C9H11NO7S/c1-16-8-5-9(10(12)13,17-18(2,14)15)4-3-7(8)6-11/h3-4,6H,5H2,1-2H3
InChIKeyYWFVJYFQRXHZDU-UHFFFAOYSA-N
XLogP-0.01
TPSA112.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate?
The IUPAC name of (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate (CID 88635638) is (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate.
What is the SMILES notation for (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate?
The canonical SMILES for (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate is COC1=C(C=O)C=CC(OS(C)(=O)=O)([N+](=O)[O-])C1.
What is the InChIKey of (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate?
The InChIKey is YWFVJYFQRXHZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO7S/c1-16-8-5-9(10(12)13,17-18(2,14)15)4-3-7(8)6-11/h3-4,6H,5H2,1-2H3.
What are the key properties of (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate?
(4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate has a molecular weight of 277.25 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-5-methoxy-1-nitrocyclohexa-2,4-dien-1-yl) methanesulfonate is sourced from PubChem (CID 88635638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).