2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide

C16H18ClNO3 — CID 17333825

IUPAC2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1Cl)C1C(=O)CCCC1=O
InChIInChI=1S/C16H18ClNO3/c1-16(2,14-12(19)8-5-9-13(14)20)18-15(21)10-6-3-4-7-11(10)17/h3-4,6-7,14H,5,8-9H2,1-2H3,(H,18,21)
InChIKeyMHIMIDSXPOMSQE-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.79
Rot. Bonds3

About 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide

2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide (PubChem CID 17333825) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide
PubChem CID17333825
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide
SMILESCC(C)(NC(=O)c1ccccc1Cl)C1C(=O)CCCC1=O
InChIInChI=1S/C16H18ClNO3/c1-16(2,14-12(19)8-5-9-13(14)20)18-15(21)10-6-3-4-7-11(10)17/h3-4,6-7,14H,5,8-9H2,1-2H3,(H,18,21)
InChIKeyMHIMIDSXPOMSQE-UHFFFAOYSA-N
XLogP2.79
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide (CID 17333825) is 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide is CC(C)(NC(=O)c1ccccc1Cl)C1C(=O)CCCC1=O.
What is the InChIKey of 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide?
The InChIKey is MHIMIDSXPOMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-16(2,14-12(19)8-5-9-13(14)20)18-15(21)10-6-3-4-7-11(10)17/h3-4,6-7,14H,5,8-9H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide?
2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide has a molecular weight of 307.78 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(2,6-dioxocyclohexyl)propan-2-yl]benzamide is sourced from PubChem (CID 17333825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).