ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese

C9H8ClMnO2- — CID 135042585

IUPACethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese
SMILESCCOC(=O)c1[c-]c(Cl)ccc1.[Mn]
InChIInChI=1S/C9H8ClO2.Mn/c1-2-12-9(11)7-4-3-5-8(10)6-7;/h3-5H,2H2,1H3;/q-1;
InChIKeyZJIYTKUKBIHXFN-UHFFFAOYSA-N
MW238.55 g/mol
LogP2.31
Rot. Bonds2

About ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese

ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese (PubChem CID 135042585) has the molecular formula C9H8ClMnO2- and a molecular weight of 238.55 g/mol. Its IUPAC name is ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese.

Molecular Properties

Compound Nameethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese
PubChem CID135042585
Molecular FormulaC9H8ClMnO2-
Molecular Weight238.55 g/mol
Exact Mass237.96
IUPAC Nameethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese
SMILESCCOC(=O)c1[c-]c(Cl)ccc1.[Mn]
InChIInChI=1S/C9H8ClO2.Mn/c1-2-12-9(11)7-4-3-5-8(10)6-7;/h3-5H,2H2,1H3;/q-1;
InChIKeyZJIYTKUKBIHXFN-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(1Z)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
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3-[(1E)-4-methylpenta-1,3-dienyl]-2H-furan-5-one
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Zinc bromide 4-(ethoxycarbonyl)benzen-1-ide (1/1/1)
CID 11300882
Pestalafuranone F
CID 139583515
Pezizolide G
CID 139584610
(E)-4-(propen-1-yl)-5,6-dihydro-2H-pyran-2-one
CID 146684245
3-but-2-enyl-4-prop-1-enyl-2H-furan-5-one
CID 162971923
Ethyl coumalate
CID 348254
Bromo[2-(ethoxycarbonyl-kappaO)phenyl-kappaC]zinc
CID 3330883
4-Ethoxycarbonylphenylzinc iodide
CID 5107659
Zinc, bromo[3-(ethoxycarbonyl)phenyl]-
CID 10946330
Chlorozinc(1+);ethyl benzoate
CID 11218899

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese?
The IUPAC name of ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese (CID 135042585) is ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese.
What is the SMILES notation for ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese?
The canonical SMILES for ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese is CCOC(=O)c1[c-]c(Cl)ccc1.[Mn].
What is the InChIKey of ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese?
The InChIKey is ZJIYTKUKBIHXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClO2.Mn/c1-2-12-9(11)7-4-3-5-8(10)6-7;/h3-5H,2H2,1H3;/q-1;.
What are the key properties of ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese?
ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese has a molecular weight of 238.55 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese is sourced from PubChem (CID 135042585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).