(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

C16H20N4O6 — CID 121333742

IUPAC(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H20N4O6/c21-16(12-3-4-14(19(22)23)15(10-12)20(24)25)18-7-5-17(6-8-18)11-13-2-1-9-26-13/h3-4,10,13H,1-2,5-9,11H2
InChIKeyVIBPBSKQCKGTBG-UHFFFAOYSA-N
MW364.36 g/mol
LogP1.44
Rot. Bonds5

About (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone

(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 121333742) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID121333742
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1CCN(CC2CCCO2)CC1
InChIInChI=1S/C16H20N4O6/c21-16(12-3-4-14(19(22)23)15(10-12)20(24)25)18-7-5-17(6-8-18)11-13-2-1-9-26-13/h3-4,10,13H,1-2,5-9,11H2
InChIKeyVIBPBSKQCKGTBG-UHFFFAOYSA-N
XLogP1.44
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55337758
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(5-bromothiophen-3-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 60739680
N-[4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 55337800
(2-amino-3H-benzimidazol-5-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 121333740
(5-hydroxy-3-pyridinyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 63858865
[4-(methylamino)phenyl]-[4-(oxan-2-ylmethyl)piperazin-1-yl]methanone
CID 139375674
1H-indol-6-yl-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 138386314
(5-chlorofuran-2-yl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 103601974
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9209032

Frequently Asked Questions

What is the IUPAC name of (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone (CID 121333742) is (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1)N1CCN(CC2CCCO2)CC1.
What is the InChIKey of (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is VIBPBSKQCKGTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O6/c21-16(12-3-4-14(19(22)23)15(10-12)20(24)25)18-7-5-17(6-8-18)11-13-2-1-9-26-13/h3-4,10,13H,1-2,5-9,11H2.
What are the key properties of (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone?
(3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 364.36 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dinitrophenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 121333742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).