methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate

C14H15Cl2NO3 — CID 57213562

IUPACmethyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)c(Cl)cc2C(CC(N)=O)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)9-2-7-4-11(15)12(16)6-10(7)8(3-9)5-13(17)18/h4,6,8-9H,2-3,5H2,1H3,(H2,17,18)
InChIKeyMXAAFFIFJYUWRJ-UHFFFAOYSA-N
MW316.18 g/mol
LogP2.69
Rot. Bonds3

About methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate

methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate (PubChem CID 57213562) has the molecular formula C14H15Cl2NO3 and a molecular weight of 316.18 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
PubChem CID57213562
Molecular FormulaC14H15Cl2NO3
Molecular Weight316.18 g/mol
Exact Mass315.04
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1Cc2cc(Cl)c(Cl)cc2C(CC(N)=O)C1
InChIInChI=1S/C14H15Cl2NO3/c1-20-14(19)9-2-7-4-11(15)12(16)6-10(7)8(3-9)5-13(17)18/h4,6,8-9H,2-3,5H2,1H3,(H2,17,18)
InChIKeyMXAAFFIFJYUWRJ-UHFFFAOYSA-N
XLogP2.69
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate (CID 57213562) is methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate is COC(=O)C1Cc2cc(Cl)c(Cl)cc2C(CC(N)=O)C1.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
The InChIKey is MXAAFFIFJYUWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NO3/c1-20-14(19)9-2-7-4-11(15)12(16)6-10(7)8(3-9)5-13(17)18/h4,6,8-9H,2-3,5H2,1H3,(H2,17,18).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate has a molecular weight of 316.18 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-oxoethyl)-6,7-dichloro-1,2,3,4-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 57213562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).