methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

C14H19N5O4 — CID 14472722

IUPACmethyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(C(C)C)NN1C
InChIInChI=1S/C14H19N5O4/c1-9(2)12-15-17(3)13(14(20)23-4)16-18(12)10-5-7-11(8-6-10)19(21)22/h5-9,12,15H,1-4H3
InChIKeyURXHQWVKAUYDFB-UHFFFAOYSA-N
MW321.34 g/mol
LogP1.32
Rot. Bonds4

About methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 14472722) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID14472722
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Namemethyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(C(C)C)NN1C
InChIInChI=1S/C14H19N5O4/c1-9(2)12-15-17(3)13(14(20)23-4)16-18(12)10-5-7-11(8-6-10)19(21)22/h5-9,12,15H,1-4H3
InChIKeyURXHQWVKAUYDFB-UHFFFAOYSA-N
XLogP1.32
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 51.32
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'}

Analyze methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate with MolForge

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 573820
methyl 5-(4-cyanophenyl)-2-methyl-6-thiophen-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 15092828
methyl 4-methyl-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carboxylate
CID 22303138
dimethyl 5-(4-nitrophenyl)-3,4,5-triazatetracyclo[5.4.2.02,6.08,11]trideca-3,9,12-triene-12,13-dicarboxylate
CID 100930760
methyl 1-(4-nitrophenyl)aziridine-2-carboxylate
CID 11368029
methane;methyl (2S)-2-methyl-3-(4-nitrophenyl)propanoate
CID 158629845
methyl N-[1-(4-nitrophenyl)azetidin-3-yl]carbamate
CID 140514379
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
CID 7390179
methyl 6a-methyl-5-(4-nitrophenyl)-4,6-dioxo-1,3a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3112900
diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11397879
methyl 5-(4-nitrophenyl)-4,6-dioxo-2H-pyrrolo[3,4-c]pyrazole-3-carboxylate
CID 11381504

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 14472722) is methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is COC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C(C(C)C)NN1C.
What is the InChIKey of methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is URXHQWVKAUYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-9(2)12-15-17(3)13(14(20)23-4)16-18(12)10-5-7-11(8-6-10)19(21)22/h5-9,12,15H,1-4H3.
What are the key properties of methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 321.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 14472722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).