[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

C17H13N5O5 — CID 7399343

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2-n2cnnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O5/c1-11-6-7-12(8-15(11)22(25)26)16(23)9-27-17(24)13-4-2-3-5-14(13)21-10-18-19-20-21/h2-8,10H,9H2,1H3
InChIKeyKIXZANNEMHTDME-UHFFFAOYSA-N
MW367.32 g/mol
LogP1.92
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (PubChem CID 7399343) has the molecular formula C17H13N5O5 and a molecular weight of 367.32 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
PubChem CID7399343
Molecular FormulaC17H13N5O5
Molecular Weight367.32 g/mol
Exact Mass367.09
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2-n2cnnn2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H13N5O5/c1-11-6-7-12(8-15(11)22(25)26)16(23)9-27-17(24)13-4-2-3-5-14(13)21-10-18-19-20-21/h2-8,10H,9H2,1H3
InChIKeyKIXZANNEMHTDME-UHFFFAOYSA-N
XLogP1.92
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.32
LogP ≤ 51.92
H-Bond Donors ≤ 50
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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[2-[2-(4-methyl-3-nitrophenyl)-2-oxoethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185444
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98134948
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(2,3-dimethylanilino)benzoate
CID 7752579
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399166
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1-benzyl-3,5-dimethylpyrazole-4-carboxylate
CID 7471507

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate (CID 7399343) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2-n2cnnn2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
The InChIKey is KIXZANNEMHTDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5/c1-11-6-7-12(8-15(11)22(25)26)16(23)9-27-17(24)13-4-2-3-5-14(13)21-10-18-19-20-21/h2-8,10H,9H2,1H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate has a molecular weight of 367.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(tetrazol-1-yl)benzoate is sourced from PubChem (CID 7399343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).