methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride

C9H6ClO3- — CID 22765130

IUPACmethyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride
SMILESCOC(=O)c1cc2cc(c1)C2=O.[Cl-]
InChIInChI=1S/C9H6O3.ClH/c1-12-9(11)7-3-5-2-6(4-7)8(5)10;/h2-4H,1H3;1H/p-1
InChIKeyIXMYWYQRLRXIDK-UHFFFAOYSA-M
MW197.60 g/mol
LogP-1.98
Rot. Bonds1

About methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride

methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride (PubChem CID 22765130) has the molecular formula C9H6ClO3- and a molecular weight of 197.60 g/mol. Its IUPAC name is methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride
PubChem CID22765130
Molecular FormulaC9H6ClO3-
Molecular Weight197.60 g/mol
Exact Mass197.00
IUPAC Namemethyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride
SMILESCOC(=O)c1cc2cc(c1)C2=O.[Cl-]
InChIInChI=1S/C9H6O3.ClH/c1-12-9(11)7-3-5-2-6(4-7)8(5)10;/h2-4H,1H3;1H/p-1
InChIKeyIXMYWYQRLRXIDK-UHFFFAOYSA-M
XLogP-1.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.60
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122216604
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dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
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dimethyl 5-(1,3-oxazol-2-yl)benzene-1,3-dicarboxylate
CID 11379968
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
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methyl 3-(3,5-dichlorophenyl)-5-hydroxybenzoate
CID 146243627
methyl 3-pyrimidin-2-ylbenzoate
CID 69487031
methyl 3-chloro-5-(4-methoxycarbonylphenyl)benzoate
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lithium;dimethyl 5-hydroxybenzene-1,3-dicarboxylate;5-hydroxybenzene-1,3-dicarboxylic acid;hydroxide
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tetrakis(barium(2+));3,5-bis(methoxycarbonyl)benzenesulfonic acid;hydride
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Frequently Asked Questions

What is the IUPAC name of methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride?
The IUPAC name of methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride (CID 22765130) is methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride.
What is the SMILES notation for methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride?
The canonical SMILES for methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride is COC(=O)c1cc2cc(c1)C2=O.[Cl-].
What is the InChIKey of methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride?
The InChIKey is IXMYWYQRLRXIDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6O3.ClH/c1-12-9(11)7-3-5-2-6(4-7)8(5)10;/h2-4H,1H3;1H/p-1.
What are the key properties of methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride?
methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride has a molecular weight of 197.60 g/mol, XLogP of -1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-oxobicyclo[3.1.1]hepta-1(6),2,4-triene-3-carboxylate chloride is sourced from PubChem (CID 22765130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).