N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide

C16H14N6O3 — CID 866054

IUPACN-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NCc1ccccc1
InChIInChI=1S/C16H14N6O3/c23-15(17-10-12-4-2-1-3-5-12)11-21-19-16(18-20-21)13-6-8-14(9-7-13)22(24)25/h1-9H,10-11H2,(H,17,23)
InChIKeyRRXSVHPFBJTYHI-UHFFFAOYSA-N
MW338.33 g/mol
LogP1.56
Rot. Bonds6

About N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide

N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide (PubChem CID 866054) has the molecular formula C16H14N6O3 and a molecular weight of 338.33 g/mol. Its IUPAC name is N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
PubChem CID866054
Molecular FormulaC16H14N6O3
Molecular Weight338.33 g/mol
Exact Mass338.11
IUPAC NameN-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
SMILESO=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NCc1ccccc1
InChIInChI=1S/C16H14N6O3/c23-15(17-10-12-4-2-1-3-5-12)11-21-19-16(18-20-21)13-6-8-14(9-7-13)22(24)25/h1-9H,10-11H2,(H,17,23)
InChIKeyRRXSVHPFBJTYHI-UHFFFAOYSA-N
XLogP1.56
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(naphthalen-2-ylmethyl)-2-(5-phenyltetrazol-2-yl)acetamide
CID 75414451
N-(2,3-dimethylphenyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 1129858
N'-[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 26040153
N'-[2-[5-(4-bromophenyl)tetrazol-2-yl]acetyl]-4-nitrobenzohydrazide
CID 30834317
2-[5-(4-nitrophenyl)tetrazol-2-yl]-N-(2,4,6-trichlorophenyl)acetamide
CID 1129870
N-(1,4-dioxan-2-ylmethyl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide
CID 3213442
N-[(4-chlorophenyl)methyl]-2-[5-(4-fluorophenyl)tetrazol-2-yl]acetamide
CID 7465914
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-[(2-methylphenyl)methyl]-2-(5-phenyltetrazol-2-yl)acetamide
CID 8684981
N-[(2-chloro-5-nitrophenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 3449801
N-[(4-fluorophenyl)methyl]-2-[5-(2-fluorophenyl)tetrazol-2-yl]acetamide
CID 2990806
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[5-(4-nitrophenyl)tetrazol-2-yl]ethanone
CID 1129875

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide (CID 866054) is N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide is O=C(Cn1nnc(-c2ccc([N+](=O)[O-])cc2)n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
The InChIKey is RRXSVHPFBJTYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O3/c23-15(17-10-12-4-2-1-3-5-12)11-21-19-16(18-20-21)13-6-8-14(9-7-13)22(24)25/h1-9H,10-11H2,(H,17,23).
What are the key properties of N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide?
N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide has a molecular weight of 338.33 g/mol, XLogP of 1.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(4-nitrophenyl)tetrazol-2-yl]acetamide is sourced from PubChem (CID 866054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).