4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one

C12H14ClN3O2 — CID 65360971

IUPAC4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
SMILESNc1cc(Cl)ccc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C12H14ClN3O2/c13-8-2-3-9(10(14)6-8)12(18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,14H2,(H,15,17)
InChIKeyGVHKYLIZSUZOEO-UHFFFAOYSA-N
MW267.72 g/mol
LogP0.88
Rot. Bonds1

About 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one

4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one (PubChem CID 65360971) has the molecular formula C12H14ClN3O2 and a molecular weight of 267.72 g/mol. Its IUPAC name is 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
PubChem CID65360971
Molecular FormulaC12H14ClN3O2
Molecular Weight267.72 g/mol
Exact Mass267.08
IUPAC Name4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
SMILESNc1cc(Cl)ccc1C(=O)N1CCCNC(=O)C1
InChIInChI=1S/C12H14ClN3O2/c13-8-2-3-9(10(14)6-8)12(18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,14H2,(H,15,17)
InChIKeyGVHKYLIZSUZOEO-UHFFFAOYSA-N
XLogP0.88
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.72
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one (CID 65360971) is 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one is Nc1cc(Cl)ccc1C(=O)N1CCCNC(=O)C1.
What is the InChIKey of 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one?
The InChIKey is GVHKYLIZSUZOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O2/c13-8-2-3-9(10(14)6-8)12(18)16-5-1-4-15-11(17)7-16/h2-3,6H,1,4-5,7,14H2,(H,15,17).
What are the key properties of 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one?
4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one has a molecular weight of 267.72 g/mol, XLogP of 0.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65360971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).