deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate

C7H6NO2- — CID 177476980

IUPACdeuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate
SMILES[H]N=C1C=CC(=C([O-])O[2H])C=C1
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H/p-1/i/hD
InChIKeyDJCKMYKWDGSFSY-DYCDLGHISA-M
MW137.14 g/mol
LogP0.26
Rot. Bonds1

About deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate

deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate (PubChem CID 177476980) has the molecular formula C7H6NO2- and a molecular weight of 137.14 g/mol. Its IUPAC name is deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate.

Molecular Properties

Compound Namedeuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate
PubChem CID177476980
Molecular FormulaC7H6NO2-
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Namedeuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate
SMILES[H]N=C1C=CC(=C([O-])O[2H])C=C1
InChIInChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H/p-1/i/hD
InChIKeyDJCKMYKWDGSFSY-DYCDLGHISA-M
XLogP0.26
TPSA67.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate?
The IUPAC name of deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate (CID 177476980) is deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate.
What is the SMILES notation for deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate?
The canonical SMILES for deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate is [H]N=C1C=CC(=C([O-])O[2H])C=C1.
What is the InChIKey of deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate?
The InChIKey is DJCKMYKWDGSFSY-DYCDLGHISA-M. The full InChI is InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8-10H/p-1/i/hD.
What are the key properties of deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate?
deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate has a molecular weight of 137.14 g/mol, XLogP of 0.26, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for deuteriooxy-(4-iminocyclohexa-2,5-dien-1-ylidene)methanolate is sourced from PubChem (CID 177476980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).