4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one

C13H15N3O4 — CID 62896484

IUPAC4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-9-3-4-10(7-11(9)16(19)20)13(18)15-6-2-5-14-12(17)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,14,17)
InChIKeyPQWJKPGHUKCSKA-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.87
Rot. Bonds2

About 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one

4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one (PubChem CID 62896484) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
PubChem CID62896484
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one
SMILESCc1ccc(C(=O)N2CCCNC(=O)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O4/c1-9-3-4-10(7-11(9)16(19)20)13(18)15-6-2-5-14-12(17)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,14,17)
InChIKeyPQWJKPGHUKCSKA-UHFFFAOYSA-N
XLogP0.87
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.87
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-(3,4-dimethylbenzoyl)-1,4-diazepan-2-one
CID 62896266
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-(3-nitro-4-piperidin-1-ylbenzoyl)piperazin-2-one
CID 4883131
4-(3-methoxy-4-nitrobenzoyl)piperazin-2-one
CID 115602215
4-(2,4-difluoro-5-nitrobenzoyl)-1,4-diazepan-2-one
CID 65361597
4-(3-hydrazinyl-4-nitrobenzoyl)piperazin-2-one
CID 62681618
(4-methyl-3-nitrophenyl)-(4-methylpiperazin-4-ium-1-yl)methanone
CID 6939085
4-(3-methyl-4-nitrobenzoyl)piperazine-2,6-dione
CID 66083788
(3-hydroxy-3-methylpyrrolidin-1-yl)-(4-methyl-3-nitrophenyl)methanone
CID 103726828
(4-methyl-3-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999434
4-(6-methylpyridine-3-carbonyl)-1,4-diazepan-2-one
CID 62896067
4-(3-bromobenzoyl)-1,4-diazepan-2-one
CID 62896483

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one (CID 62896484) is 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one is Cc1ccc(C(=O)N2CCCNC(=O)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one?
The InChIKey is PQWJKPGHUKCSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-9-3-4-10(7-11(9)16(19)20)13(18)15-6-2-5-14-12(17)8-15/h3-4,7H,2,5-6,8H2,1H3,(H,14,17).
What are the key properties of 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one?
4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one has a molecular weight of 277.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrobenzoyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).