(3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium

C7H12N3O3+ — CID 6333733

IUPAC(3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium
SMILESC=C1OC(OC)CC(N=[N+]=N)C1O
InChIInChI=1S/C7H12N3O3/c1-4-7(11)5(9-10-8)3-6(12-2)13-4/h5-8,11H,1,3H2,2H3/q+1
InChIKeyMVQVVHFUJHDREW-UHFFFAOYSA-N
MW186.19 g/mol
LogP0.17
Rot. Bonds2

About (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium

(3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium (PubChem CID 6333733) has the molecular formula C7H12N3O3+ and a molecular weight of 186.19 g/mol. Its IUPAC name is (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium.

Molecular Properties

Compound Name(3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium
PubChem CID6333733
Molecular FormulaC7H12N3O3+
Molecular Weight186.19 g/mol
Exact Mass186.09
IUPAC Name(3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium
SMILESC=C1OC(OC)CC(N=[N+]=N)C1O
InChIInChI=1S/C7H12N3O3/c1-4-7(11)5(9-10-8)3-6(12-2)13-4/h5-8,11H,1,3H2,2H3/q+1
InChIKeyMVQVVHFUJHDREW-UHFFFAOYSA-N
XLogP0.17
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.19
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium?
The IUPAC name of (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium (CID 6333733) is (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium.
What is the SMILES notation for (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium?
The canonical SMILES for (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium is C=C1OC(OC)CC(N=[N+]=N)C1O.
What is the InChIKey of (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium?
The InChIKey is MVQVVHFUJHDREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N3O3/c1-4-7(11)5(9-10-8)3-6(12-2)13-4/h5-8,11H,1,3H2,2H3/q+1.
What are the key properties of (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium?
(3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium has a molecular weight of 186.19 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-6-methoxy-2-methylideneoxan-4-yl)imino-iminoazanium is sourced from PubChem (CID 6333733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).