zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride

C8H9ClO3Zn — CID 57349193

IUPACzinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
SMILES[CH2-]c1ccc(C(=O)OCC)o1.[Cl-].[Zn+2]
InChIInChI=1S/C8H9O3.ClH.Zn/c1-3-10-8(9)7-5-4-6(2)11-7;;/h4-5H,2-3H2,1H3;1H;/q-1;;+2/p-1
InChIKeyFKYZYKYRMOCCNS-UHFFFAOYSA-M
MW254.00 g/mol
LogP-1.36
Rot. Bonds2

About zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride

zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride (PubChem CID 57349193) has the molecular formula C8H9ClO3Zn and a molecular weight of 254.00 g/mol. Its IUPAC name is zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride.

Molecular Properties

Compound Namezinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
PubChem CID57349193
Molecular FormulaC8H9ClO3Zn
Molecular Weight254.00 g/mol
Exact Mass251.95
IUPAC Namezinc;ethyl 5-methanidylfuran-2-carboxylate;chloride
SMILES[CH2-]c1ccc(C(=O)OCC)o1.[Cl-].[Zn+2]
InChIInChI=1S/C8H9O3.ClH.Zn/c1-3-10-8(9)7-5-4-6(2)11-7;;/h4-5H,2-3H2,1H3;1H;/q-1;;+2/p-1
InChIKeyFKYZYKYRMOCCNS-UHFFFAOYSA-M
XLogP-1.36
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.00
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-ethoxy-2-oxoacetyl)furan-2-carboxylate
CID 146010161
ethyl 5-(2,2-dichloroacetyl)furan-2-carboxylate
CID 146010164
ethyl 5-triethoxygermylfuran-2-carboxylate
CID 71429750
5-ethoxycarbonylfuran-2-sulfonate
CID 3837677
ethyl 5-(2,2-dimethylpropyl)furan-2-carboxylate
CID 59637083
ethyl 5-(1-hydroxy-2,2-dimethylpropyl)furan-2-carboxylate
CID 59336416
ethyl 5-prop-2-enylfuran-2-carboxylate
CID 15418368
ethyl 5-[(2-methylpropanoylamino)methyl]furan-2-carboxylate
CID 71976282
ethyl 5-[(1S)-1-amino-2,2,2-trifluoroethyl]furan-2-carboxylate
CID 56971831
ethyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-2-carboxylate
CID 46739337
ethyl 5-[hydroxy(phenyl)methyl]furan-2-carboxylate
CID 10681846
3-[(5-ethoxycarbonylfuran-2-yl)methyl]pentan-3-ylazanium
CID 22299463

Frequently Asked Questions

What is the IUPAC name of zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride?
The IUPAC name of zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride (CID 57349193) is zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride.
What is the SMILES notation for zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride?
The canonical SMILES for zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride is [CH2-]c1ccc(C(=O)OCC)o1.[Cl-].[Zn+2].
What is the InChIKey of zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride?
The InChIKey is FKYZYKYRMOCCNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9O3.ClH.Zn/c1-3-10-8(9)7-5-4-6(2)11-7;;/h4-5H,2-3H2,1H3;1H;/q-1;;+2/p-1.
What are the key properties of zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride?
zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride has a molecular weight of 254.00 g/mol, XLogP of -1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;ethyl 5-methanidylfuran-2-carboxylate;chloride is sourced from PubChem (CID 57349193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).