2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide

C9H8FN7O3 — CID 107123279

IUPAC2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide
SMILESCn1nnc(NC(=O)c2c(F)ccc([N+](=O)[O-])c2N)n1
InChIInChI=1S/C9H8FN7O3/c1-16-14-9(13-15-16)12-8(18)6-4(10)2-3-5(7(6)11)17(19)20/h2-3H,11H2,1H3,(H,12,14,18)
InChIKeyVAGAPFAESZNPTJ-UHFFFAOYSA-N
MW281.21 g/mol
LogP0.09
Rot. Bonds3

About 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide

2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide (PubChem CID 107123279) has the molecular formula C9H8FN7O3 and a molecular weight of 281.21 g/mol. Its IUPAC name is 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide
PubChem CID107123279
Molecular FormulaC9H8FN7O3
Molecular Weight281.21 g/mol
Exact Mass281.07
IUPAC Name2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide
SMILESCn1nnc(NC(=O)c2c(F)ccc([N+](=O)[O-])c2N)n1
InChIInChI=1S/C9H8FN7O3/c1-16-14-9(13-15-16)12-8(18)6-4(10)2-3-5(7(6)11)17(19)20/h2-3H,11H2,1H3,(H,12,14,18)
InChIKeyVAGAPFAESZNPTJ-UHFFFAOYSA-N
XLogP0.09
TPSA141.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-fluoro-N-(6-methyl-3-pyridinyl)-3-nitrobenzamide
CID 107123277
2-amino-6-fluoro-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzamide
CID 107122878
2-amino-6-fluoro-N-(4-methylpentan-2-yl)-3-nitrobenzamide
CID 107122944
2-amino-6-fluoro-N-(2-methylbutan-2-yl)-3-nitrobenzamide
CID 107122853
2-amino-6-fluoro-N-[2-(methylamino)-2-oxoethyl]-3-nitrobenzamide
CID 107122948
2-amino-6-fluoro-N-(3-methylbutyl)-3-nitrobenzamide
CID 107122826
2-amino-N-(2-ethylbutyl)-6-fluoro-3-nitrobenzamide
CID 107123381
2-amino-6-fluoro-N-(5-methylhexan-2-yl)-3-nitrobenzamide
CID 107123180
(2-amino-6-fluoro-3-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107122860
2-amino-N-cyclopentyl-6-fluoro-3-nitrobenzamide
CID 107122863
2-amino-6-fluoro-N-(1H-imidazol-2-ylmethyl)-3-nitrobenzamide
CID 107123216
2-amino-6-fluoro-N-(4-methoxybutan-2-yl)-3-nitrobenzamide
CID 107123219

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide?
The IUPAC name of 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide (CID 107123279) is 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide.
What is the SMILES notation for 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide?
The canonical SMILES for 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide is Cn1nnc(NC(=O)c2c(F)ccc([N+](=O)[O-])c2N)n1.
What is the InChIKey of 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide?
The InChIKey is VAGAPFAESZNPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN7O3/c1-16-14-9(13-15-16)12-8(18)6-4(10)2-3-5(7(6)11)17(19)20/h2-3H,11H2,1H3,(H,12,14,18).
What are the key properties of 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide?
2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide has a molecular weight of 281.21 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-fluoro-N-(2-methyltetrazol-5-yl)-3-nitrobenzamide is sourced from PubChem (CID 107123279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).