methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate

C13H11Cl4NO3 — CID 102294862

IUPACmethyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(C)=O)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1
InChIInChI=1S/C13H11Cl4NO3/c1-5(19)18-13(12(20)21-2)3-6-7(4-13)9(15)11(17)10(16)8(6)14/h3-4H2,1-2H3,(H,18,19)
InChIKeyRCHUBJDQXIZVSX-UHFFFAOYSA-N
MW371.05 g/mol
LogP3.45
Rot. Bonds2

About methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate

methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate (PubChem CID 102294862) has the molecular formula C13H11Cl4NO3 and a molecular weight of 371.05 g/mol. Its IUPAC name is methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate
PubChem CID102294862
Molecular FormulaC13H11Cl4NO3
Molecular Weight371.05 g/mol
Exact Mass368.95
IUPAC Namemethyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate
SMILESCOC(=O)C1(NC(C)=O)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1
InChIInChI=1S/C13H11Cl4NO3/c1-5(19)18-13(12(20)21-2)3-6-7(4-13)9(15)11(17)10(16)8(6)14/h3-4H2,1-2H3,(H,18,19)
InChIKeyRCHUBJDQXIZVSX-UHFFFAOYSA-N
XLogP3.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.05
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-O,5-O-diethyl 2-O,7-O-dimethyl (2S,7S)-2,7-diacetamido-1,3,6,8-tetrahydro-as-indacene-2,4,5,7-tetracarboxylate
CID 11005970
methyl 1-acetamido-4-oxocyclohexane-1-carboxylate
CID 10584690
methyl 1-acetamido-3-(18F)fluorocyclobutane-1-carboxylate
CID 59557463
methyl 1-acetamido-4-aminocyclohexane-1-carboxylate;hydrochloride
CID 22362402
methyl 4-chloro-2-(methylamino)-1,3-dihydroindene-2-carboxylate
CID 166766513
(2S)-2-acetamido-5,8-dimethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 13187696
ethyl 2-acetamido-5,6-dibromo-1,3-dihydroindene-2-carboxylate
CID 12986070
ethyl 2-acetamido-5,6-dimethylidene-1,3-dihydroindene-2-carboxylate
CID 101355139
methyl 1-[(6-chloropyridine-3-carbonyl)amino]cyclopropane-1-carboxylate
CID 117062757
N-(1-acetylcyclobutyl)acetamide
CID 59658507
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate?
The IUPAC name of methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate (CID 102294862) is methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate is COC(=O)C1(NC(C)=O)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1.
What is the InChIKey of methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate?
The InChIKey is RCHUBJDQXIZVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl4NO3/c1-5(19)18-13(12(20)21-2)3-6-7(4-13)9(15)11(17)10(16)8(6)14/h3-4H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate?
methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate has a molecular weight of 371.05 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-4,5,6,7-tetrachloro-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 102294862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).