2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one

C17H21N3O6 — CID 18159931

IUPAC2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1
InChIInChI=1S/C17H21N3O6/c1-11(2)16(21)18-3-5-19(6-4-18)17(22)12-9-14-15(26-8-7-25-14)10-13(12)20(23)24/h9-11H,3-8H2,1-2H3
InChIKeyZOWFOIFYQRIHHU-UHFFFAOYSA-N
MW363.37 g/mol
LogP1.31
Rot. Bonds3

About 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one

2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one (PubChem CID 18159931) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
PubChem CID18159931
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCN(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1
InChIInChI=1S/C17H21N3O6/c1-11(2)16(21)18-3-5-19(6-4-18)17(22)12-9-14-15(26-8-7-25-14)10-13(12)20(23)24/h9-11H,3-8H2,1-2H3
InChIKeyZOWFOIFYQRIHHU-UHFFFAOYSA-N
XLogP1.31
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.31
H-Bond Donors ≤ 50
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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Related Compounds

[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151
(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 18104706
1-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 2754504
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55365594
[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 24620119
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 55371397
2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119225671
(2S)-2-[(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 119238479
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110806206
2-methyl-1-[4-(3-methyl-2-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 18159852
2-methyl-1-[4-(4-nitrobenzoyl)piperazin-1-yl]propan-1-one
CID 51165773
6-nitro-1,3-benzodioxole-5-carboxylate
CID 6994262

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one (CID 18159931) is 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one is CC(C)C(=O)N1CCN(C(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)CC1.
What is the InChIKey of 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one?
The InChIKey is ZOWFOIFYQRIHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-11(2)16(21)18-3-5-19(6-4-18)17(22)12-9-14-15(26-8-7-25-14)10-13(12)20(23)24/h9-11H,3-8H2,1-2H3.
What are the key properties of 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one?
2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one has a molecular weight of 363.37 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(6-nitro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 18159931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).