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

C9H6F2N6O3 — CID 107121999

IUPAC2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H6F2N6O3/c10-4-1-5(8(11)6(2-4)17(19)20)9(18)12-3-7-13-15-16-14-7/h1-2H,3H2,(H,12,18)(H,13,14,15,16)
InChIKeyIXEZRWNCDGFWBS-UHFFFAOYSA-N
MW284.18 g/mol
LogP0.32
Rot. Bonds4

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

2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 107121999) has the molecular formula C9H6F2N6O3 and a molecular weight of 284.18 g/mol. Its IUPAC name is 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
PubChem CID107121999
Molecular FormulaC9H6F2N6O3
Molecular Weight284.18 g/mol
Exact Mass284.05
IUPAC Name2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
SMILESO=C(NCc1nn[nH]n1)c1cc(F)cc([N+](=O)[O-])c1F
InChIInChI=1S/C9H6F2N6O3/c10-4-1-5(8(11)6(2-4)17(19)20)9(18)12-3-7-13-15-16-14-7/h1-2H,3H2,(H,12,18)(H,13,14,15,16)
InChIKeyIXEZRWNCDGFWBS-UHFFFAOYSA-N
XLogP0.32
TPSA126.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 50.32
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

3-fluoro-5-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 78954200
2-amino-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 112696758
N-(2-aminoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107121636
N-(2-bromoethyl)-2,5-difluoro-3-nitrobenzamide
CID 107122528
5-(ethylamino)-2-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 62176193
2,4,6-trifluoro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 65100923
2-hydrazinyl-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 115937049
2,5-difluoro-N-hydroxy-3-nitrobenzamide
CID 107122467
2,5-difluoro-N-(furan-3-ylmethyl)-3-nitrobenzamide
CID 107122347
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 82781351
2,5-difluoro-N-[(1-methylimidazol-2-yl)methyl]-3-nitrobenzamide
CID 107122060
2,5-difluoro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317184

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The IUPAC name of 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 107121999) is 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide.
What is the SMILES notation for 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The canonical SMILES for 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is O=C(NCc1nn[nH]n1)c1cc(F)cc([N+](=O)[O-])c1F.
What is the InChIKey of 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
The InChIKey is IXEZRWNCDGFWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N6O3/c10-4-1-5(8(11)6(2-4)17(19)20)9(18)12-3-7-13-15-16-14-7/h1-2H,3H2,(H,12,18)(H,13,14,15,16).
What are the key properties of 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide?
2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 284.18 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-3-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 107121999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).