ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate

C18H18ClN5O4 — CID 573820

IUPACethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1C
InChIInChI=1S/C18H18ClN5O4/c1-3-28-18(25)17-21-23(14-10-6-13(19)7-11-14)16(20-22(17)2)12-4-8-15(9-5-12)24(26)27/h4-11,16,20H,3H2,1-2H3
InChIKeyXBRVHLCGBXQICP-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.08
Rot. Bonds5

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

ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (PubChem CID 573820) has the molecular formula C18H18ClN5O4 and a molecular weight of 403.83 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
PubChem CID573820
Molecular FormulaC18H18ClN5O4
Molecular Weight403.83 g/mol
Exact Mass403.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1C
InChIInChI=1S/C18H18ClN5O4/c1-3-28-18(25)17-21-23(14-10-6-13(19)7-11-14)16(20-22(17)2)12-4-8-15(9-5-12)24(26)27/h4-11,16,20H,3H2,1-2H3
InChIKeyXBRVHLCGBXQICP-UHFFFAOYSA-N
XLogP3.08
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.08
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 ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate with MolForge

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Related Compounds

ethyl (6R)-5-(4-chlorophenyl)-6-[4-[(4-chlorophenyl)methoxy]phenyl]-2-methyl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 27276865
methyl 2-methyl-5-(4-nitrophenyl)-6-propan-2-yl-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 14472722
1-[(3R)-4-tert-butyl-2-(4-chlorophenyl)-3-(4-nitrophenyl)-3H-1,2,4-triazol-5-yl]ethanone
CID 40539049
ethyl 2,3-bis(4-chlorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 19908446
ethyl 4-[3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-nitrophenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 3282251
3-(4-chlorophenyl)-5-(4-ethylphenyl)-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 3562515
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
ethyl 4-(4-chlorophenyl)-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46675319
5-O-ethyl 4-O-methyl (4S)-2-(4-nitrophenyl)-3,4-dihydropyrazole-4,5-dicarboxylate
CID 7390179
ethyl 4-[(tert-butylamino)methyl]-1-(4-chlorophenyl)-5-(4-nitrophenyl)pyrazole-3-carboxylate
CID 162645172
ethyl 4-(4-chlorophenyl)-3-(1H-indol-3-yl)-2-phenyl-3H-1,2,4-triazole-5-carboxylate
CID 3692314

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate (CID 573820) is ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is CCOC(=O)C1=NN(c2ccc(Cl)cc2)C(c2ccc([N+](=O)[O-])cc2)NN1C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
The InChIKey is XBRVHLCGBXQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O4/c1-3-28-18(25)17-21-23(14-10-6-13(19)7-11-14)16(20-22(17)2)12-4-8-15(9-5-12)24(26)27/h4-11,16,20H,3H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate has a molecular weight of 403.83 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-methyl-6-(4-nitrophenyl)-1,6-dihydro-1,2,4,5-tetrazine-3-carboxylate is sourced from PubChem (CID 573820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).