7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one

C26H28ClN3O6 — CID 23290784

IUPAC7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one
SMILESO=C1CCCCC(C(=O)c2ccc([N+](=O)[O-])cc2)N1.O=C1CCCCC(C(=O)c2cccc(Cl)c2)N1
InChIInChI=1S/C13H14ClNO2.C13H14N2O4/c14-10-5-3-4-9(8-10)13(17)11-6-1-2-7-12(16)15-11;16-12-4-2-1-3-11(14-12)13(17)9-5-7-10(8-6-9)15(18)19/h3-5,8,11H,1-2,6-7H2,(H,15,16);5-8,11H,1-4H2,(H,14,16)
InChIKeyAYEIUQYBKOMSMM-UHFFFAOYSA-N
MW513.98 g/mol
LogP4.42
Rot. Bonds5

About 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one

7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one (PubChem CID 23290784) has the molecular formula C26H28ClN3O6 and a molecular weight of 513.98 g/mol. Its IUPAC name is 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one.

Molecular Properties

Compound Name7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one
PubChem CID23290784
Molecular FormulaC26H28ClN3O6
Molecular Weight513.98 g/mol
Exact Mass513.17
IUPAC Name7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one
SMILESO=C1CCCCC(C(=O)c2ccc([N+](=O)[O-])cc2)N1.O=C1CCCCC(C(=O)c2cccc(Cl)c2)N1
InChIInChI=1S/C13H14ClNO2.C13H14N2O4/c14-10-5-3-4-9(8-10)13(17)11-6-1-2-7-12(16)15-11;16-12-4-2-1-3-11(14-12)13(17)9-5-7-10(8-6-9)15(18)19/h3-5,8,11H,1-2,6-7H2,(H,15,16);5-8,11H,1-4H2,(H,14,16)
InChIKeyAYEIUQYBKOMSMM-UHFFFAOYSA-N
XLogP4.42
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.98
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one?
The IUPAC name of 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one (CID 23290784) is 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one.
What is the SMILES notation for 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one?
The canonical SMILES for 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one is O=C1CCCCC(C(=O)c2ccc([N+](=O)[O-])cc2)N1.O=C1CCCCC(C(=O)c2cccc(Cl)c2)N1.
What is the InChIKey of 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one?
The InChIKey is AYEIUQYBKOMSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO2.C13H14N2O4/c14-10-5-3-4-9(8-10)13(17)11-6-1-2-7-12(16)15-11;16-12-4-2-1-3-11(14-12)13(17)9-5-7-10(8-6-9)15(18)19/h3-5,8,11H,1-2,6-7H2,(H,15,16);5-8,11H,1-4H2,(H,14,16).
What are the key properties of 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one?
7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one has a molecular weight of 513.98 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobenzoyl)azepan-2-one;7-(4-nitrobenzoyl)azepan-2-one is sourced from PubChem (CID 23290784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).