2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate

C14H10N2O2 — CID 173100173

IUPAC2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate
SMILESN=[N+]=C(C=Cc1ccc2ccccc2c1)C(=O)[O-]
InChIInChI=1S/C14H10N2O2/c15-16-13(14(17)18)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9,15H
InChIKeyGMEPSDSLPRJJPI-UHFFFAOYSA-N
MW238.25 g/mol
LogP1.28
Rot. Bonds3

About 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate

2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate (PubChem CID 173100173) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate.

Molecular Properties

Compound Name2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate
PubChem CID173100173
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Name2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate
SMILESN=[N+]=C(C=Cc1ccc2ccccc2c1)C(=O)[O-]
InChIInChI=1S/C14H10N2O2/c15-16-13(14(17)18)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9,15H
InChIKeyGMEPSDSLPRJJPI-UHFFFAOYSA-N
XLogP1.28
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate?
The IUPAC name of 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate (CID 173100173) is 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate.
What is the SMILES notation for 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate?
The canonical SMILES for 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate is N=[N+]=C(C=Cc1ccc2ccccc2c1)C(=O)[O-].
What is the InChIKey of 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate?
The InChIKey is GMEPSDSLPRJJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c15-16-13(14(17)18)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-9,15H.
What are the key properties of 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate?
2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate has a molecular weight of 238.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iminoazaniumylidene-4-naphthalen-2-ylbut-3-enoate is sourced from PubChem (CID 173100173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).