4-(2-oxoazepane-1-carbonyl)benzoyl chloride

C14H14ClNO3 — CID 71445417

IUPAC4-(2-oxoazepane-1-carbonyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(=O)N2CCCCCC2=O)cc1
InChIInChI=1S/C14H14ClNO3/c15-13(18)10-5-7-11(8-6-10)14(19)16-9-3-1-2-4-12(16)17/h5-8H,1-4,9H2
InChIKeyMAOUTRLYLJXKEH-UHFFFAOYSA-N
MW279.72 g/mol
LogP2.61
Rot. Bonds2

About 4-(2-oxoazepane-1-carbonyl)benzoyl chloride

4-(2-oxoazepane-1-carbonyl)benzoyl chloride (PubChem CID 71445417) has the molecular formula C14H14ClNO3 and a molecular weight of 279.72 g/mol. Its IUPAC name is 4-(2-oxoazepane-1-carbonyl)benzoyl chloride.

Molecular Properties

Compound Name4-(2-oxoazepane-1-carbonyl)benzoyl chloride
PubChem CID71445417
Molecular FormulaC14H14ClNO3
Molecular Weight279.72 g/mol
Exact Mass279.07
IUPAC Name4-(2-oxoazepane-1-carbonyl)benzoyl chloride
SMILESO=C(Cl)c1ccc(C(=O)N2CCCCCC2=O)cc1
InChIInChI=1S/C14H14ClNO3/c15-13(18)10-5-7-11(8-6-10)14(19)16-9-3-1-2-4-12(16)17/h5-8H,1-4,9H2
InChIKeyMAOUTRLYLJXKEH-UHFFFAOYSA-N
XLogP2.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.72
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-oxopiperidine-1-carbonyl)benzonitrile
CID 141391149
1-(4-methoxybenzoyl)pyrrolidin-2-one
CID 67930161
1-(4-nitrobenzoyl)pyrrolidin-2-one
CID 829246
1-(pyridine-3-carbonyl)piperidin-2-one
CID 18935202
1-(2-methylbenzoyl)azepan-2-one
CID 175288999
1-(2-oxopiperidine-1-carbonyl)piperidin-2-one
CID 18425054
1-acetylazonan-2-one
CID 19035113
1-(3,5-dibromobenzoyl)pyrrolidin-2-one
CID 107980189
1-acetylazepan-2-one;methane
CID 158348937
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
1-(2,6-dichloropyridine-3-carbonyl)pyrrolidin-2-one
CID 106993470
1-(2-oxopiperidin-1-yl)-2-phenylethane-1,2-dione
CID 14228168

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxoazepane-1-carbonyl)benzoyl chloride?
The IUPAC name of 4-(2-oxoazepane-1-carbonyl)benzoyl chloride (CID 71445417) is 4-(2-oxoazepane-1-carbonyl)benzoyl chloride.
What is the SMILES notation for 4-(2-oxoazepane-1-carbonyl)benzoyl chloride?
The canonical SMILES for 4-(2-oxoazepane-1-carbonyl)benzoyl chloride is O=C(Cl)c1ccc(C(=O)N2CCCCCC2=O)cc1.
What is the InChIKey of 4-(2-oxoazepane-1-carbonyl)benzoyl chloride?
The InChIKey is MAOUTRLYLJXKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO3/c15-13(18)10-5-7-11(8-6-10)14(19)16-9-3-1-2-4-12(16)17/h5-8H,1-4,9H2.
What are the key properties of 4-(2-oxoazepane-1-carbonyl)benzoyl chloride?
4-(2-oxoazepane-1-carbonyl)benzoyl chloride has a molecular weight of 279.72 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxoazepane-1-carbonyl)benzoyl chloride is sourced from PubChem (CID 71445417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).