3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide

C11H8BrN5O3 — CID 115549218

IUPAC3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)Nc2cnc(Br)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8BrN5O3/c12-8-4-15-9(5-14-8)16-11(18)6-2-1-3-7(13)10(6)17(19)20/h1-5H,13H2,(H,15,16,18)
InChIKeyHJTFBVNZYISVJD-UHFFFAOYSA-N
MW338.12 g/mol
LogP1.98
Rot. Bonds3

About 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide

3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide (PubChem CID 115549218) has the molecular formula C11H8BrN5O3 and a molecular weight of 338.12 g/mol. Its IUPAC name is 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide
PubChem CID115549218
Molecular FormulaC11H8BrN5O3
Molecular Weight338.12 g/mol
Exact Mass336.98
IUPAC Name3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide
SMILESNc1cccc(C(=O)Nc2cnc(Br)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H8BrN5O3/c12-8-4-15-9(5-14-8)16-11(18)6-2-1-3-7(13)10(6)17(19)20/h1-5H,13H2,(H,15,16,18)
InChIKeyHJTFBVNZYISVJD-UHFFFAOYSA-N
XLogP1.98
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.12
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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N-(5-bromopyrazin-2-yl)-2,3-dihydroxybenzamide
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3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
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CID 115548977
3-amino-N-(5,6-dimethyl-1,2,4-triazin-3-yl)-2-nitrobenzamide
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3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
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2-amino-N-(5-bromopyrazin-2-yl)-6-ethoxybenzamide
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2-amino-N-(5-bromo-2-pyridinyl)benzamide
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2-amino-N-(5-bromo-2-pyridinyl)-5-nitrobenzamide
CID 62155081
3-amino-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzamide
CID 104829926

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide?
The IUPAC name of 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide (CID 115549218) is 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide is Nc1cccc(C(=O)Nc2cnc(Br)cn2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide?
The InChIKey is HJTFBVNZYISVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O3/c12-8-4-15-9(5-14-8)16-11(18)6-2-1-3-7(13)10(6)17(19)20/h1-5H,13H2,(H,15,16,18).
What are the key properties of 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide?
3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide has a molecular weight of 338.12 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-bromopyrazin-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 115549218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).