4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one

C12H11F2N3O4 — CID 65361597

IUPAC4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cc([N+](=O)[O-])c(F)cc2F)CCCN1
InChIInChI=1S/C12H11F2N3O4/c13-8-5-9(14)10(17(20)21)4-7(8)12(19)16-3-1-2-15-11(18)6-16/h4-5H,1-3,6H2,(H,15,18)
InChIKeyBVNSOBOHXHEXCS-UHFFFAOYSA-N
MW299.23 g/mol
LogP0.84
Rot. Bonds2

About 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one

4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one (PubChem CID 65361597) has the molecular formula C12H11F2N3O4 and a molecular weight of 299.23 g/mol. Its IUPAC name is 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
PubChem CID65361597
Molecular FormulaC12H11F2N3O4
Molecular Weight299.23 g/mol
Exact Mass299.07
IUPAC Name4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)c2cc([N+](=O)[O-])c(F)cc2F)CCCN1
InChIInChI=1S/C12H11F2N3O4/c13-8-5-9(14)10(17(20)21)4-7(8)12(19)16-3-1-2-15-11(18)6-16/h4-5H,1-3,6H2,(H,15,18)
InChIKeyBVNSOBOHXHEXCS-UHFFFAOYSA-N
XLogP0.84
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
CID 62896484
4-(2-amino-5-nitropyridine-3-carbonyl)-1,4-diazepan-2-one
CID 104588423
(2,4-difluoro-5-nitrophenyl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403581
4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
CID 79772708
(2,4-difluoro-5-nitrophenyl)-(1,2-oxazolidin-2-yl)methanone
CID 113375740
(2,5-difluoro-4-nitrophenyl)-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 104699339
4-(2-chloro-5-nitropyridine-4-carbonyl)piperazin-2-one
CID 103731995
4-(2,5-dibromobenzoyl)-1,4-diazepan-2-one
CID 114372478
4-(4-bromo-2-fluorobenzoyl)piperazin-2-one
CID 24701148
4-(2-amino-4-chlorobenzoyl)-1,4-diazepan-2-one
CID 65360971
(2,5-difluoro-4-nitrophenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106668656

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one (CID 65361597) is 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one is O=C1CN(C(=O)c2cc([N+](=O)[O-])c(F)cc2F)CCCN1.
What is the InChIKey of 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one?
The InChIKey is BVNSOBOHXHEXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O4/c13-8-5-9(14)10(17(20)21)4-7(8)12(19)16-3-1-2-15-11(18)6-16/h4-5H,1-3,6H2,(H,15,18).
What are the key properties of 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one?
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one has a molecular weight of 299.23 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 65361597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).