2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen

C15H26Cl4O4 — CID 159853083

IUPAC2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
SMILESCOC(=O)c1c(Cl)cccc1Cl.O=C(O)c1c(Cl)cccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C8H6Cl2O2.C7H4Cl2O2.8H2/c1-12-8(11)7-5(9)3-2-4-6(7)10;8-4-2-1-3-5(9)6(4)7(10)11;;;;;;;;/h2-4H,1H3;1-3H,(H,10,11);8*1H
InChIKeyNQENJIZGFITWJL-UHFFFAOYSA-N
MW412.18 g/mol
LogP7.44
Rot. Bonds2

About 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen

2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen (PubChem CID 159853083) has the molecular formula C15H26Cl4O4 and a molecular weight of 412.18 g/mol. Its IUPAC name is 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen.

Molecular Properties

Compound Name2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
PubChem CID159853083
Molecular FormulaC15H26Cl4O4
Molecular Weight412.18 g/mol
Exact Mass410.06
IUPAC Name2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen
SMILESCOC(=O)c1c(Cl)cccc1Cl.O=C(O)c1c(Cl)cccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C8H6Cl2O2.C7H4Cl2O2.8H2/c1-12-8(11)7-5(9)3-2-4-6(7)10;8-4-2-1-3-5(9)6(4)7(10)11;;;;;;;;/h2-4H,1H3;1-3H,(H,10,11);8*1H
InChIKeyNQENJIZGFITWJL-UHFFFAOYSA-N
XLogP7.44
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.18
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 11251659
CID 11251659
2-(3-chloro-2-methoxycarbonylphenyl)acetic acid
CID 91882394
methyl 2-amino-6-chlorobenzoate;hydrochloride
CID 84819290
methyl 2-chloro-6-prop-1-en-2-ylbenzoate
CID 129080595
methyl 2-chloro-6-hydrazinylbenzoate
CID 67291363
methyl 2-chloro-6-(3-chloro-2-oxopropyl)benzoate
CID 134649062
methyl 2-chloro-6-(methoxymethoxy)benzoate
CID 139356689
2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
2,6-dichloro-4-fluorobenzoic acid;methyl 4-amino-2,6-dichlorobenzoate
CID 162087567
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883
ethane;methyl 2-chloro-6-morpholin-4-ylbenzoate
CID 144574746

Frequently Asked Questions

What is the IUPAC name of 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen?
The IUPAC name of 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen (CID 159853083) is 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen.
What is the SMILES notation for 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen?
The canonical SMILES for 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen is COC(=O)c1c(Cl)cccc1Cl.O=C(O)c1c(Cl)cccc1Cl.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen?
The InChIKey is NQENJIZGFITWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2O2.C7H4Cl2O2.8H2/c1-12-8(11)7-5(9)3-2-4-6(7)10;8-4-2-1-3-5(9)6(4)7(10)11;;;;;;;;/h2-4H,1H3;1-3H,(H,10,11);8*1H.
What are the key properties of 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen?
2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen has a molecular weight of 412.18 g/mol, XLogP of 7.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichlorobenzoic acid;methyl 2,6-dichlorobenzoate;molecular hydrogen is sourced from PubChem (CID 159853083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).