4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide

C16H12Cl2N6O4 — CID 58502054

IUPAC4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12Cl2N6O4/c1-2-21(10-6-8-11(9-7-10)24(27)28)15(25)23-16(26)22(19-20-23)14-12(17)4-3-5-13(14)18/h3-9H,2H2,1H3
InChIKeyVGJPXTFREAIWAJ-UHFFFAOYSA-N
MW423.22 g/mol
LogP3.14
Rot. Bonds4

About 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide

4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide (PubChem CID 58502054) has the molecular formula C16H12Cl2N6O4 and a molecular weight of 423.22 g/mol. Its IUPAC name is 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide.

Molecular Properties

Compound Name4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide
PubChem CID58502054
Molecular FormulaC16H12Cl2N6O4
Molecular Weight423.22 g/mol
Exact Mass422.03
IUPAC Name4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide
SMILESCCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H12Cl2N6O4/c1-2-21(10-6-8-11(9-7-10)24(27)28)15(25)23-16(26)22(19-20-23)14-12(17)4-3-5-13(14)18/h3-9H,2H2,1H3
InChIKeyVGJPXTFREAIWAJ-UHFFFAOYSA-N
XLogP3.14
TPSA116.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide?
The IUPAC name of 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide (CID 58502054) is 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide.
What is the SMILES notation for 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide?
The canonical SMILES for 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide is CCN(C(=O)n1nnn(-c2c(Cl)cccc2Cl)c1=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide?
The InChIKey is VGJPXTFREAIWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N6O4/c1-2-21(10-6-8-11(9-7-10)24(27)28)15(25)23-16(26)22(19-20-23)14-12(17)4-3-5-13(14)18/h3-9H,2H2,1H3.
What are the key properties of 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide?
4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide has a molecular weight of 423.22 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dichlorophenyl)-N-ethyl-N-(4-nitrophenyl)-5-oxotetrazole-1-carboxamide is sourced from PubChem (CID 58502054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).