imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium

C11H12N3O4+ — CID 6332147

IUPACimino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium
SMILESCOC(=O)COc1ccc(C(=O)CN=[N+]=N)cc1
InChIInChI=1S/C11H12N3O4/c1-17-11(16)7-18-9-4-2-8(3-5-9)10(15)6-13-14-12/h2-5,12H,6-7H2,1H3/q+1
InChIKeyYLSPFEPQQQTLQX-UHFFFAOYSA-N
MW250.23 g/mol
LogP0.97
Rot. Bonds6

About imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium

imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium (PubChem CID 6332147) has the molecular formula C11H12N3O4+ and a molecular weight of 250.23 g/mol. Its IUPAC name is imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium.

Molecular Properties

Compound Nameimino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium
PubChem CID6332147
Molecular FormulaC11H12N3O4+
Molecular Weight250.23 g/mol
Exact Mass250.08
IUPAC Nameimino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium
SMILESCOC(=O)COc1ccc(C(=O)CN=[N+]=N)cc1
InChIInChI=1S/C11H12N3O4/c1-17-11(16)7-18-9-4-2-8(3-5-9)10(15)6-13-14-12/h2-5,12H,6-7H2,1H3/q+1
InChIKeyYLSPFEPQQQTLQX-UHFFFAOYSA-N
XLogP0.97
TPSA102.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.23
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
methyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 15674417
methyl 2-[4-[2-[4-(2-methylperoxyethoxy)phenyl]-2-oxoacetyl]phenoxy]acetate
CID 88589637
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
methyl 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]phenoxy]acetate
CID 10361733
methyl 2-[4-[2-(4-methoxyphenyl)-2-oxoethanehydrazonoyl]phenoxy]acetate
CID 20843625
methyl 2-pyridin-4-yloxyacetate
CID 90026078
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745

Frequently Asked Questions

What is the IUPAC name of imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium?
The IUPAC name of imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium (CID 6332147) is imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium.
What is the SMILES notation for imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium?
The canonical SMILES for imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium is COC(=O)COc1ccc(C(=O)CN=[N+]=N)cc1.
What is the InChIKey of imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium?
The InChIKey is YLSPFEPQQQTLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N3O4/c1-17-11(16)7-18-9-4-2-8(3-5-9)10(15)6-13-14-12/h2-5,12H,6-7H2,1H3/q+1.
What are the key properties of imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium?
imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium has a molecular weight of 250.23 g/mol, XLogP of 0.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for imino-[2-[4-(2-methoxy-2-oxoethoxy)phenyl]-2-oxoethyl]iminoazanium is sourced from PubChem (CID 6332147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).