3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide

C9H7FN6O3 — CID 78954200

IUPAC3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7FN6O3/c10-6-1-5(2-7(3-6)16(18)19)9(17)11-4-8-12-14-15-13-8/h1-3H,4H2,(H,11,17)(H,12,13,14,15)
InChIKeyBZWBNZNUCJNUGP-UHFFFAOYSA-N
MW266.19 g/mol
LogP0.18
Rot. Bonds4

About 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide

3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 78954200) has the molecular formula C9H7FN6O3 and a molecular weight of 266.19 g/mol. Its IUPAC name is 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID78954200
Molecular FormulaC9H7FN6O3
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C9H7FN6O3/c10-6-1-5(2-7(3-6)16(18)19)9(17)11-4-8-12-14-15-13-8/h1-3H,4H2,(H,11,17)(H,12,13,14,15)
InChIKeyBZWBNZNUCJNUGP-UHFFFAOYSA-N
XLogP0.18
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 107121999
2,4,6-trifluoro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 65100923
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 82781351
2-(3-nitrophenyl)-N-(2H-tetrazol-5-ylmethyl)acetamide
CID 112693194
2-(ethylamino)-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62175476
3-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 81448854
3-(methylamino)-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62680335
3-fluoro-N-(5-hydroxypentyl)-5-nitrobenzamide
CID 107318892
3-fluoro-N-[3-(methylamino)propyl]-5-nitrobenzamide
CID 81471141
ethyl 2-[(3-fluoro-5-nitrobenzoyl)amino]acetate
CID 78953187
4-[(3-fluoro-5-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831940
2-amino-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112696758

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 78954200) is 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is O=C(NCc1nn[nH]n1)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is BZWBNZNUCJNUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN6O3/c10-6-1-5(2-7(3-6)16(18)19)9(17)11-4-8-12-14-15-13-8/h1-3H,4H2,(H,11,17)(H,12,13,14,15).
What are the key properties of 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 266.19 g/mol, XLogP of 0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 78954200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).