2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide

C16H9ClN2O4 — CID 11638464

IUPAC2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide
SMILESO=C1NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2C1=O
InChIInChI=1S/C16H9ClN2O4/c17-10-6-2-1-4-8(10)14(21)18-11-7-3-5-9-12(11)13(20)16(23)19-15(9)22/h1-7H,(H,18,21)(H,19,22,23)
InChIKeyCKKFQWOWQVJSIP-UHFFFAOYSA-N
MW328.71 g/mol
LogP2.05
Rot. Bonds2

About 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide

2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide (PubChem CID 11638464) has the molecular formula C16H9ClN2O4 and a molecular weight of 328.71 g/mol. Its IUPAC name is 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide
PubChem CID11638464
Molecular FormulaC16H9ClN2O4
Molecular Weight328.71 g/mol
Exact Mass328.03
IUPAC Name2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide
SMILESO=C1NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2C1=O
InChIInChI=1S/C16H9ClN2O4/c17-10-6-2-1-4-8(10)14(21)18-11-7-3-5-9-12(11)13(20)16(23)19-15(9)22/h1-7H,(H,18,21)(H,19,22,23)
InChIKeyCKKFQWOWQVJSIP-UHFFFAOYSA-N
XLogP2.05
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.71
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
The IUPAC name of 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide (CID 11638464) is 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide.
What is the SMILES notation for 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
The canonical SMILES for 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide is O=C1NC(=O)c2cccc(NC(=O)c3ccccc3Cl)c2C1=O.
What is the InChIKey of 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
The InChIKey is CKKFQWOWQVJSIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O4/c17-10-6-2-1-4-8(10)14(21)18-11-7-3-5-9-12(11)13(20)16(23)19-15(9)22/h1-7H,(H,18,21)(H,19,22,23).
What are the key properties of 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide?
2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide has a molecular weight of 328.71 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,3,4-trioxoisoquinolin-5-yl)benzamide is sourced from PubChem (CID 11638464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).