N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide

C16H14N6O4 — CID 1132956

IUPACN-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
SMILESCc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O4/c1-11-5-6-12(7-15(11)22(24)25)18-16(23)9-26-14-4-2-3-13(8-14)21-10-17-19-20-21/h2-8,10H,9H2,1H3,(H,18,23)
InChIKeyBUQSUORTQJDGQE-UHFFFAOYSA-N
MW354.33 g/mol
LogP1.90
Rot. Bonds6

About N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide

N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide (PubChem CID 1132956) has the molecular formula C16H14N6O4 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
PubChem CID1132956
Molecular FormulaC16H14N6O4
Molecular Weight354.33 g/mol
Exact Mass354.11
IUPAC NameN-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide
SMILESCc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14N6O4/c1-11-5-6-12(7-15(11)22(24)25)18-16(23)9-26-14-4-2-3-13(8-14)21-10-17-19-20-21/h2-8,10H,9H2,1H3,(H,18,23)
InChIKeyBUQSUORTQJDGQE-UHFFFAOYSA-N
XLogP1.90
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 51.90
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'}

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Related Compounds

N-(2-Ethyl-phenyl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 864036
N-(3-methoxyphenyl)-2-[3-(1H-tetraazol-1-yl)phenoxy]acetamide
CID 1140121
N-(4-Nitro-phenyl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 3165713
N-(2-Methoxy-phenyl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 647163
N-(2-Ethoxy-phenyl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 654404
N-(4-Ethyl-phenyl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 864037
N-(4-Methoxy-phenyl)-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 1140123
3-(3-nitro-1,2,4-triazol-1-yl)-N-(3-phenylmethoxyphenyl)propanamide
CID 145977234
N-[2-(4-methoxyphenyl)ethyl]-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 7768900
N-Phenyl-2-(3-tetrazol-1-yl-phenoxy)-acetamide
CID 856182
Methyl 4-{2-[3-(1H-1,2,3,4-tetrazol-1-YL)phenoxy]acetamido}benzoate
CID 11405500
N-mesityl-2-[4-(1H-tetraazol-1-yl)phenoxy]acetamide
CID 886805

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide (CID 1132956) is N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide is Cc1ccc(NC(=O)COc2cccc(-n3cnnn3)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
The InChIKey is BUQSUORTQJDGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4/c1-11-5-6-12(7-15(11)22(24)25)18-16(23)9-26-14-4-2-3-13(8-14)21-10-17-19-20-21/h2-8,10H,9H2,1H3,(H,18,23).
What are the key properties of N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide?
N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide has a molecular weight of 354.33 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-2-[3-(tetrazol-1-yl)phenoxy]acetamide is sourced from PubChem (CID 1132956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).