3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid

C13H13Cl2NO4 — CID 107048594

IUPAC3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1CCOCC1
InChIInChI=1S/C13H13Cl2NO4/c14-8-1-2-9(15)11(10(8)13(18)19)16-12(17)7-3-5-20-6-4-7/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyVBFDEERJAFBJDX-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.06
Rot. Bonds3

About 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid

3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid (PubChem CID 107048594) has the molecular formula C13H13Cl2NO4 and a molecular weight of 318.16 g/mol. Its IUPAC name is 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid
PubChem CID107048594
Molecular FormulaC13H13Cl2NO4
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid
SMILESO=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1CCOCC1
InChIInChI=1S/C13H13Cl2NO4/c14-8-1-2-9(15)11(10(8)13(18)19)16-12(17)7-3-5-20-6-4-7/h1-2,7H,3-6H2,(H,16,17)(H,18,19)
InChIKeyVBFDEERJAFBJDX-UHFFFAOYSA-N
XLogP3.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dichloro-2-(cyclohex-3-ene-1-carbonylamino)benzoic acid
CID 107048676
2-(bicyclo[3.1.0]hexane-6-carbonylamino)-3,6-dichlorobenzoic acid
CID 107048581
3,6-dichloro-2-[(5-oxopyrrolidine-2-carbonyl)amino]benzoic acid
CID 107048504
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
N-(2,6-dichlorophenyl)cyclohexanecarboxamide
CID 897145
N-(4-chlorophenyl)-1-(oxane-4-carbonyl)piperidine-4-carboxamide
CID 113007205
N-[2,6-di(propan-2-yl)phenyl]oxane-4-carboxamide
CID 31962742
N-(2,6-dichlorophenyl)-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 112525319
N-(2,3-dichlorophenyl)oxolane-3-carboxamide
CID 75921085
2-chloro-6-[[methyl(oxan-4-yl)carbamoyl]amino]benzoic acid
CID 63723469
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-(4-pyrrolidin-1-ylphenyl)oxane-4-carboxamide
CID 30795120

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid?
The IUPAC name of 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid (CID 107048594) is 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid.
What is the SMILES notation for 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid?
The canonical SMILES for 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid is O=C(O)c1c(Cl)ccc(Cl)c1NC(=O)C1CCOCC1.
What is the InChIKey of 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid?
The InChIKey is VBFDEERJAFBJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO4/c14-8-1-2-9(15)11(10(8)13(18)19)16-12(17)7-3-5-20-6-4-7/h1-2,7H,3-6H2,(H,16,17)(H,18,19).
What are the key properties of 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid?
3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid has a molecular weight of 318.16 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-2-(oxane-4-carbonylamino)benzoic acid is sourced from PubChem (CID 107048594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).