3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

C9H9N3O — CID 833073

IUPAC3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](C)c1-c1ccccc1
InChIInChI=1S/C9H9N3O/c1-12-8(9(10)13-11-12)7-5-3-2-4-6-7/h2-6,10H,1H3/b10-9-
InChIKeyOCIDMCUWZOYUQN-KTKRTIGZSA-N
MW175.19 g/mol
LogP0.21
Rot. Bonds1

About 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine

3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (PubChem CID 833073) has the molecular formula C9H9N3O and a molecular weight of 175.19 g/mol. Its IUPAC name is 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.

Molecular Properties

Compound Name3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
PubChem CID833073
Molecular FormulaC9H9N3O
Molecular Weight175.19 g/mol
Exact Mass175.07
IUPAC Name3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine
SMILES[H]/N=c1\o[n-][n+](C)c1-c1ccccc1
InChIInChI=1S/C9H9N3O/c1-12-8(9(10)13-11-12)7-5-3-2-4-6-7/h2-6,10H,1H3/b10-9-
InChIKeyOCIDMCUWZOYUQN-KTKRTIGZSA-N
XLogP0.21
TPSA54.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The IUPAC name of 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine (CID 833073) is 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine.
What is the SMILES notation for 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The canonical SMILES for 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is [H]/N=c1\o[n-][n+](C)c1-c1ccccc1.
What is the InChIKey of 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
The InChIKey is OCIDMCUWZOYUQN-KTKRTIGZSA-N. The full InChI is InChI=1S/C9H9N3O/c1-12-8(9(10)13-11-12)7-5-3-2-4-6-7/h2-6,10H,1H3/b10-9-.
What are the key properties of 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine?
3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine has a molecular weight of 175.19 g/mol, XLogP of 0.21, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-phenyl-1-oxa-3-azonia-2-azanidacyclopent-3-en-5-imine is sourced from PubChem (CID 833073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).