1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione

C14H15N7O4 — CID 68537794

IUPAC1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione
SMILESCN1C(=O)C(Cn2ncnn2)NC(=O)C1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N7O4/c1-19-12(6-9-4-2-3-5-11(9)21(24)25)13(22)17-10(14(19)23)7-20-16-8-15-18-20/h2-5,8,10,12H,6-7H2,1H3,(H,17,22)
InChIKeyYRLLVGQXZXQHAK-UHFFFAOYSA-N
MW345.32 g/mol
LogP-0.85
Rot. Bonds5

About 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione

1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione (PubChem CID 68537794) has the molecular formula C14H15N7O4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione
PubChem CID68537794
Molecular FormulaC14H15N7O4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione
SMILESCN1C(=O)C(Cn2ncnn2)NC(=O)C1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H15N7O4/c1-19-12(6-9-4-2-3-5-11(9)21(24)25)13(22)17-10(14(19)23)7-20-16-8-15-18-20/h2-5,8,10,12H,6-7H2,1H3,(H,17,22)
InChIKeyYRLLVGQXZXQHAK-UHFFFAOYSA-N
XLogP-0.85
TPSA136.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

1,4-dimethyl-3-[(2-nitrophenyl)methyl]-6-(thiophen-2-ylmethyl)piperazine-2,5-dione
CID 68537039
(3S,6S,9R,12S,15S,18R)-3,6,9,12,15,18-hexabenzyl-1,10-dimethyl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 10855003
N,1-dimethyl-N-[(2-nitrophenyl)methyl]pyrazol-4-amine
CID 122144233
(3S,6S)-3-[(3-fluorophenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione
CID 153365975
1-cyclopropyl-2-(2-nitrophenyl)ethanone
CID 61055692
1-methyl-3-[2-(2-nitrophenyl)ethylamino]pyrrolidin-2-one
CID 103711175
N-methyl-2-(2-nitrophenyl)-N-(1-propylpiperidin-4-yl)acetamide
CID 60558571
N-methyl-1-(2-nitrophenyl)-N-pyrrolidin-3-ylmethanesulfonamide
CID 63297855
1-ethyl-2-nitrobenzene;(2-nitrophenyl)methanesulfonyl chloride
CID 160906769
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]ethanone
CID 79106811
3-[(2-nitrophenyl)methylsulfonyl]-1,3-thiazolidine-4-carboxylic acid
CID 62021637
methanol;(2-nitrophenyl)methanol
CID 70046885

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione?
The IUPAC name of 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione (CID 68537794) is 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione.
What is the SMILES notation for 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione?
The canonical SMILES for 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione is CN1C(=O)C(Cn2ncnn2)NC(=O)C1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione?
The InChIKey is YRLLVGQXZXQHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7O4/c1-19-12(6-9-4-2-3-5-11(9)21(24)25)13(22)17-10(14(19)23)7-20-16-8-15-18-20/h2-5,8,10,12H,6-7H2,1H3,(H,17,22).
What are the key properties of 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione?
1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione has a molecular weight of 345.32 g/mol, XLogP of -0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[(2-nitrophenyl)methyl]-3-(tetrazol-2-ylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 68537794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).