N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide

C9H8N6O3 — CID 800729

IUPACN-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide
SMILESO=C(Cn1cnnn1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N6O3/c16-9(5-14-6-10-12-13-14)11-7-2-1-3-8(4-7)15(17)18/h1-4,6H,5H2,(H,11,16)
InChIKeyIWGZRESKZKWXII-UHFFFAOYSA-N
MW248.20 g/mol
LogP0.22
Rot. Bonds4

About N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide

N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide (PubChem CID 800729) has the molecular formula C9H8N6O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide
PubChem CID800729
Molecular FormulaC9H8N6O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC NameN-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide
SMILESO=C(Cn1cnnn1)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H8N6O3/c16-9(5-14-6-10-12-13-14)11-7-2-1-3-8(4-7)15(17)18/h1-4,6H,5H2,(H,11,16)
InChIKeyIWGZRESKZKWXII-UHFFFAOYSA-N
XLogP0.22
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.22
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

1-(3-Nitrophenyl)-3-(1,2,4-triazol-4-yl)urea
CID 17265868
N-phenyl-3-(1H-tetrazol-1-yl)propanamide
CID 1511455
2-(5-methyl-1H-tetrazol-1-yl)-N-(2-nitrophenyl)acetamide
CID 2918760
2-(5-methyl-1H-tetrazol-1-yl)-N-(3-nitrophenyl)acetamide
CID 699587
2-Piperidin-1-yl-N-(3-tetrazol-1-yl-phenyl)-acetamide
CID 653916
2-[(1-methyl-1H-tetrazol-5-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 689210
2-(3-nitro-1,2,4-triazol-1-yl)-N-(4-piperidin-1-ylphenyl)acetamide
CID 52280991
N-[4-(acetylamino)phenyl]-3-(1H-tetrazol-1-yl)propanamide
CID 5297376
N-(2,4-difluorophenyl)-2-(3-nitro-1H-1,2,4-triazol-1-yl)acetamide
CID 749670
Cambridge id 6816388
CID 829145
N-(2,5-difluorophenyl)-2-[2-fluoro-5-(tetrazol-1-yl)anilino]acetamide
CID 53545674
2-(5-Bromo-3-nitro-1H-1,2,4-triazol-1-yl)-N-(3-nitrophenyl)acetamide
CID 544465

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide?
The IUPAC name of N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide (CID 800729) is N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide.
What is the SMILES notation for N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide?
The canonical SMILES for N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide is O=C(Cn1cnnn1)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide?
The InChIKey is IWGZRESKZKWXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N6O3/c16-9(5-14-6-10-12-13-14)11-7-2-1-3-8(4-7)15(17)18/h1-4,6H,5H2,(H,11,16).
What are the key properties of N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide?
N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide has a molecular weight of 248.20 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 800729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).