[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

C17H14N6O6 — CID 4853358

IUPAC[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O6/c1-28-13-6-7-14(15(8-13)23(26)27)19-16(24)9-29-17(25)11-2-4-12(5-3-11)22-10-18-20-21-22/h2-8,10H,9H2,1H3,(H,19,24)
InChIKeyZEMNVIRZLPSJGD-UHFFFAOYSA-N
MW398.34 g/mol
LogP1.37
Rot. Bonds7

About [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate

[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (PubChem CID 4853358) has the molecular formula C17H14N6O6 and a molecular weight of 398.34 g/mol. Its IUPAC name is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
PubChem CID4853358
Molecular FormulaC17H14N6O6
Molecular Weight398.34 g/mol
Exact Mass398.10
IUPAC Name[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O6/c1-28-13-6-7-14(15(8-13)23(26)27)19-16(24)9-29-17(25)11-2-4-12(5-3-11)22-10-18-20-21-22/h2-8,10H,9H2,1H3,(H,19,24)
InChIKeyZEMNVIRZLPSJGD-UHFFFAOYSA-N
XLogP1.37
TPSA151.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.34
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(3-methoxyphenyl)-4-(tetrazol-1-yl)benzamide
CID 764196
N-(4-Methoxy-2-nitro-phenyl)-4-tetrazol-1-yl-benzamide
CID 3165712
ethyl 4-({[4-(1H-tetrazol-1-yl)phenoxy]acetyl}amino)benzoate
CID 1259832
N-(4-methoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473812
[2-(2,5-Dimethoxyanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2571257
Methyl 4-{2-[3-(1H-1,2,3,4-tetrazol-1-YL)phenoxy]acetamido}benzoate
CID 11405500
4-[[2-[4-(Tetrazol-1-yl)phenoxy]acetyl]amino]benzamide
CID 4844830
N-[2-(3-methoxyanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 25161906
[1-(2-Nitroanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 25162264
N-(3,4-dimethoxyphenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzamide
CID 1473802
[2-[(2-Methoxyphenyl)methylamino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2665566
[1-(2-Methoxyanilino)-1-oxopropan-2-yl] 4-(tetrazol-1-yl)benzoate
CID 24686145

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate (CID 4853358) is [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is COc1ccc(NC(=O)COC(=O)c2ccc(-n3cnnn3)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
The InChIKey is ZEMNVIRZLPSJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O6/c1-28-13-6-7-14(15(8-13)23(26)27)19-16(24)9-29-17(25)11-2-4-12(5-3-11)22-10-18-20-21-22/h2-8,10H,9H2,1H3,(H,19,24).
What are the key properties of [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate?
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate has a molecular weight of 398.34 g/mol, XLogP of 1.37, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 4853358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).