1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate

C23H26N6O6 — CID 177252652

IUPAC1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate
SMILESCC(OC(=O)N1NC(c2ccccc2)=NN=C1CNC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N6O6/c1-15(17-12-8-9-13-18(17)29(32)33)34-22(31)28-19(14-24-21(30)35-23(2,3)4)25-26-20(27-28)16-10-6-5-7-11-16/h5-13,15H,14H2,1-4H3,(H,24,30)(H,26,27)
InChIKeyYEZKOFSMMKYITE-UHFFFAOYSA-N
MW482.50 g/mol
LogP3.90
Rot. Bonds6

About 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate

1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate (PubChem CID 177252652) has the molecular formula C23H26N6O6 and a molecular weight of 482.50 g/mol. Its IUPAC name is 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate.

Molecular Properties

Compound Name1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate
PubChem CID177252652
Molecular FormulaC23H26N6O6
Molecular Weight482.50 g/mol
Exact Mass482.19
IUPAC Name1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate
SMILESCC(OC(=O)N1NC(c2ccccc2)=NN=C1CNC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H26N6O6/c1-15(17-12-8-9-13-18(17)29(32)33)34-22(31)28-19(14-24-21(30)35-23(2,3)4)25-26-20(27-28)16-10-6-5-7-11-16/h5-13,15H,14H2,1-4H3,(H,24,30)(H,26,27)
InChIKeyYEZKOFSMMKYITE-UHFFFAOYSA-N
XLogP3.90
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
CID 19067471
1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 10947853
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
tert-butyl N-[cyano-(2-nitrophenyl)methyl]carbamate
CID 11288917
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-nitrophenyl)methyl]propanedioate
CID 11704252
tert-butyl N-[2-(2,6-dinitroanilino)ethyl]carbamate
CID 86632919
tert-butyl N-(2-nitrophenyl)sulfanylcarbamate
CID 145201924
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate?
The IUPAC name of 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate (CID 177252652) is 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate.
What is the SMILES notation for 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate?
The canonical SMILES for 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate is CC(OC(=O)N1NC(c2ccccc2)=NN=C1CNC(=O)OC(C)(C)C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate?
The InChIKey is YEZKOFSMMKYITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O6/c1-15(17-12-8-9-13-18(17)29(32)33)34-22(31)28-19(14-24-21(30)35-23(2,3)4)25-26-20(27-28)16-10-6-5-7-11-16/h5-13,15H,14H2,1-4H3,(H,24,30)(H,26,27).
What are the key properties of 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate?
1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate is sourced from PubChem (CID 177252652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).