4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid

C7H11NO5S — CID 175087999

IUPAC4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid
SMILESC/N=C1/C=CC(O)=CC1.O=S(=O)(O)O
InChIInChI=1S/C7H9NO.H2O4S/c1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2,4-5,9H,3H2,1H3;(H2,1,2,3,4)/b8-6-;
InChIKeyDUAHMRNTNISLGD-PHZXCRFESA-N
MW221.23 g/mol
LogP0.81
Rot. Bonds

About 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid

4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid (PubChem CID 175087999) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid.

Molecular Properties

Compound Name4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid
PubChem CID175087999
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid
SMILESC/N=C1/C=CC(O)=CC1.O=S(=O)(O)O
InChIInChI=1S/C7H9NO.H2O4S/c1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2,4-5,9H,3H2,1H3;(H2,1,2,3,4)/b8-6-;
InChIKeyDUAHMRNTNISLGD-PHZXCRFESA-N
XLogP0.81
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid?
The IUPAC name of 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid (CID 175087999) is 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid.
What is the SMILES notation for 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid?
The canonical SMILES for 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid is C/N=C1/C=CC(O)=CC1.O=S(=O)(O)O.
What is the InChIKey of 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid?
The InChIKey is DUAHMRNTNISLGD-PHZXCRFESA-N. The full InChI is InChI=1S/C7H9NO.H2O4S/c1-8-6-2-4-7(9)5-3-6;1-5(2,3)4/h2,4-5,9H,3H2,1H3;(H2,1,2,3,4)/b8-6-;.
What are the key properties of 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid?
4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid has a molecular weight of 221.23 g/mol, XLogP of 0.81, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyliminocyclohexa-1,5-dien-1-ol;sulfuric acid is sourced from PubChem (CID 175087999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).