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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Related Compounds

methyl 7-chloro-6-methoxy-3,4-dihydro-2H-thiochromene-5-carboxylate
CID 177336602
6-chloro-5-methoxy-2,3-dihydro-1H-indene-4-carboxylic acid
CID 171787802
methyl 6-chloro-5-(difluoromethoxy)-2,3-dihydro-1H-indene-4-carboxylate
CID 171787737
methyl 3-bromo-2,5-dichloro-6-methoxybenzoate
CID 118562173
2-(3-chloro-2-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)-2-oxoacetic acid
CID 117425129
methyl 3-chloro-2-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulene-4-carboxylate
CID 171787690
dimethyl 4,8-dichloro-2,3,6,7-tetramethoxy-9,10-dihydroanthracene-1,5-dicarboxylate
CID 53254578
7-chloro-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 55297419
5-methoxy-7-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 11355962
methyl 2,3,4-trimethoxy-6-methylbenzoate
CID 59466592
1-(7-chloro-6-methoxy-2,3-dihydro-1H-inden-5-yl)ethanone
CID 84689437
methyl 1,3-dimethyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13126292

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).