(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium

C7H8ClN2O3+ — CID 54686271

IUPAC(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESC=CCCOC(=O)/C([N+]#N)=C(\O)Cl
InChIInChI=1S/C7H7ClN2O3/c1-2-3-4-13-7(12)5(10-9)6(8)11/h2H,1,3-4H2/p+1
InChIKeyLSRPYZWPOMWNHX-UHFFFAOYSA-O
MW203.60 g/mol
LogP1.92
Rot. Bonds4

About (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium

(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium (PubChem CID 54686271) has the molecular formula C7H8ClN2O3+ and a molecular weight of 203.60 g/mol. Its IUPAC name is (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium.

Molecular Properties

Compound Name(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium
PubChem CID54686271
Molecular FormulaC7H8ClN2O3+
Molecular Weight203.60 g/mol
Exact Mass203.02
IUPAC Name(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium
SMILESC=CCCOC(=O)/C([N+]#N)=C(\O)Cl
InChIInChI=1S/C7H7ClN2O3/c1-2-3-4-13-7(12)5(10-9)6(8)11/h2H,1,3-4H2/p+1
InChIKeyLSRPYZWPOMWNHX-UHFFFAOYSA-O
XLogP1.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The IUPAC name of (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium (CID 54686271) is (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium.
What is the SMILES notation for (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The canonical SMILES for (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium is C=CCCOC(=O)/C([N+]#N)=C(\O)Cl.
What is the InChIKey of (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
The InChIKey is LSRPYZWPOMWNHX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H7ClN2O3/c1-2-3-4-13-7(12)5(10-9)6(8)11/h2H,1,3-4H2/p+1.
What are the key properties of (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium?
(Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium has a molecular weight of 203.60 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-but-3-enoxy-1-chloro-1-hydroxy-3-oxoprop-1-ene-2-diazonium is sourced from PubChem (CID 54686271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).