methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate

C13H13ClO4 — CID 171787922

IUPACmethyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate
SMILESCOC(=O)c1c2c(cc(Cl)c1OC)C(=O)CCC2
InChIInChI=1S/C13H13ClO4/c1-17-12-9(14)6-8-7(4-3-5-10(8)15)11(12)13(16)18-2/h6H,3-5H2,1-2H3
InChIKeyGGZJQXCPBFCCOF-UHFFFAOYSA-N
MW268.70 g/mol
LogP2.65
Rot. Bonds2

About methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate

methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate (PubChem CID 171787922) has the molecular formula C13H13ClO4 and a molecular weight of 268.70 g/mol. Its IUPAC name is methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate
PubChem CID171787922
Molecular FormulaC13H13ClO4
Molecular Weight268.70 g/mol
Exact Mass268.05
IUPAC Namemethyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate
SMILESCOC(=O)c1c2c(cc(Cl)c1OC)C(=O)CCC2
InChIInChI=1S/C13H13ClO4/c1-17-12-9(14)6-8-7(4-3-5-10(8)15)11(12)13(16)18-2/h6H,3-5H2,1-2H3
InChIKeyGGZJQXCPBFCCOF-UHFFFAOYSA-N
XLogP2.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate?
The IUPAC name of methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate (CID 171787922) is methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate is COC(=O)c1c2c(cc(Cl)c1OC)C(=O)CCC2.
What is the InChIKey of methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate?
The InChIKey is GGZJQXCPBFCCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4/c1-17-12-9(14)6-8-7(4-3-5-10(8)15)11(12)13(16)18-2/h6H,3-5H2,1-2H3.
What are the key properties of methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate?
methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate has a molecular weight of 268.70 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-methoxy-5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylate is sourced from PubChem (CID 171787922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).