(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C10H13N2O4+ — CID 54685560

IUPAC(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)C1(C(C)=O)CC1
InChIInChI=1S/C10H12N2O4/c1-3-16-9(15)7(12-11)8(14)10(4-5-10)6(2)13/h3-5H2,1-2H3/p+1
InChIKeyNEXVVXLMLFSJQZ-UHFFFAOYSA-O
MW225.22 g/mol
LogP1.54
Rot. Bonds4

About (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54685560) has the molecular formula C10H13N2O4+ and a molecular weight of 225.22 g/mol. Its IUPAC name is (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54685560
Molecular FormulaC10H13N2O4+
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESCCOC(=O)/C([N+]#N)=C(\O)C1(C(C)=O)CC1
InChIInChI=1S/C10H12N2O4/c1-3-16-9(15)7(12-11)8(14)10(4-5-10)6(2)13/h3-5H2,1-2H3/p+1
InChIKeyNEXVVXLMLFSJQZ-UHFFFAOYSA-O
XLogP1.54
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-[(E)-2-diazonio-3-ethoxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54721457
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
ethyl 4-acetylpiperidine-4-carboxylate;hydrobromide
CID 141202253
(E)-1-ethoxy-3-hydroxy-1-oxo-5-(2-oxopiperidin-1-yl)pent-2-ene-2-diazonium
CID 54742788
1-(dimethyl-λ4-sulfanylidene)-2-ethoxy-2-oxoethanediazonium
CID 135542442
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2-acetylspiro[3.4]octane-2-carboxylate
CID 79560430
ethyl 4-acetyl-1-ethylpiperidine-4-carboxylate
CID 141202232
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
CID 159370772
CID 159370772
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
(E)-1-[3,4-bis(methylsulfonyloxy)phenyl]-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 54678456

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54685560) is (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is CCOC(=O)/C([N+]#N)=C(\O)C1(C(C)=O)CC1.
What is the InChIKey of (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is NEXVVXLMLFSJQZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O4/c1-3-16-9(15)7(12-11)8(14)10(4-5-10)6(2)13/h3-5H2,1-2H3/p+1.
What are the key properties of (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 225.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1-acetylcyclopropyl)-3-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54685560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).