3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid

C13H7Cl2NO5 — CID 82811849

IUPAC3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2ccc(=O)oc2)c(Cl)c1
InChIInChI=1S/C13H7Cl2NO5/c14-8-3-7(13(19)20)4-9(15)11(8)16-12(18)6-1-2-10(17)21-5-6/h1-5H,(H,16,18)(H,19,20)
InChIKeyQVXHUCLSTIZYHM-UHFFFAOYSA-N
MW328.11 g/mol
LogP2.90
Rot. Bonds3

About 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid

3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid (PubChem CID 82811849) has the molecular formula C13H7Cl2NO5 and a molecular weight of 328.11 g/mol. Its IUPAC name is 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
PubChem CID82811849
Molecular FormulaC13H7Cl2NO5
Molecular Weight328.11 g/mol
Exact Mass326.97
IUPAC Name3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2ccc(=O)oc2)c(Cl)c1
InChIInChI=1S/C13H7Cl2NO5/c14-8-3-7(13(19)20)4-9(15)11(8)16-12(18)6-1-2-10(17)21-5-6/h1-5H,(H,16,18)(H,19,20)
InChIKeyQVXHUCLSTIZYHM-UHFFFAOYSA-N
XLogP2.90
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-hydroxy-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 60827184
3,5-dichloro-4-(furan-2-carbonylamino)benzoic acid
CID 82830924
3,5-dichloro-4-[(3-chlorobenzoyl)amino]benzoic acid
CID 82811022
4-methoxy-3-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 63744614
3,5-dichloro-4-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 82831071
N-(4-hydroxyphenyl)-6-oxopyran-3-carboxamide
CID 28739534
6-oxopyran-3-carbohydrazide
CID 130710971
3,5-dichloro-4-[(1,5-dimethylpyrrole-2-carbonyl)amino]benzoic acid
CID 82810639
N-tert-butyl-6-oxopyran-3-carboxamide
CID 110697500
3,5-dichloro-4-[(6-chloropyridine-2-carbonyl)amino]benzoic acid
CID 82812539
2-fluoro-6-[(6-oxopyran-3-carbonyl)amino]benzoic acid
CID 43442892
3,5-dichloro-4-[(4-chlorobenzoyl)carbamothioylamino]benzoic acid
CID 50849927

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
The IUPAC name of 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid (CID 82811849) is 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid is O=C(O)c1cc(Cl)c(NC(=O)c2ccc(=O)oc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
The InChIKey is QVXHUCLSTIZYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2NO5/c14-8-3-7(13(19)20)4-9(15)11(8)16-12(18)6-1-2-10(17)21-5-6/h1-5H,(H,16,18)(H,19,20).
What are the key properties of 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid?
3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid has a molecular weight of 328.11 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[(6-oxopyran-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 82811849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).