[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

C12H18N3O2+ — CID 135573466

IUPAC[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C12H17N3O2/c1-15(2,3)9-12(17)14-13-8-10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3,(H-,13,14,16,17)/p+1
InChIKeyICVDMRPHMGFSHD-UHFFFAOYSA-O
MW236.30 g/mol
LogP0.55
Rot. Bonds4

About [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium

[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (PubChem CID 135573466) has the molecular formula C12H18N3O2+ and a molecular weight of 236.30 g/mol. Its IUPAC name is [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.

Molecular Properties

Compound Name[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
PubChem CID135573466
Molecular FormulaC12H18N3O2+
Molecular Weight236.30 g/mol
Exact Mass236.14
IUPAC Name[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium
SMILESC[N+](C)(C)CC(=O)N/N=C/c1ccccc1O
InChIInChI=1S/C12H17N3O2/c1-15(2,3)9-12(17)14-13-8-10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3,(H-,13,14,16,17)/p+1
InChIKeyICVDMRPHMGFSHD-UHFFFAOYSA-O
XLogP0.55
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The IUPAC name of [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium (CID 135573466) is [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium.
What is the SMILES notation for [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The canonical SMILES for [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is C[N+](C)(C)CC(=O)N/N=C/c1ccccc1O.
What is the InChIKey of [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
The InChIKey is ICVDMRPHMGFSHD-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H17N3O2/c1-15(2,3)9-12(17)14-13-8-10-6-4-5-7-11(10)16/h4-8H,9H2,1-3H3,(H-,13,14,16,17)/p+1.
What are the key properties of [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium?
[2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium has a molecular weight of 236.30 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 135573466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).