[4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate

C12H9BrN4O4 — CID 58993873

IUPAC[4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O4/c1-7(18)21-8-2-3-9(10(4-8)17(19)20)16-12-6-14-11(13)5-15-12/h2-6H,1H3,(H,15,16)
InChIKeyGGXLJSHMUHQHBT-UHFFFAOYSA-N
MW353.13 g/mol
LogP2.82
Rot. Bonds4

About [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate

[4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate (PubChem CID 58993873) has the molecular formula C12H9BrN4O4 and a molecular weight of 353.13 g/mol. Its IUPAC name is [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate.

Molecular Properties

Compound Name[4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate
PubChem CID58993873
Molecular FormulaC12H9BrN4O4
Molecular Weight353.13 g/mol
Exact Mass351.98
IUPAC Name[4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate
SMILESCC(=O)Oc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN4O4/c1-7(18)21-8-2-3-9(10(4-8)17(19)20)16-12-6-14-11(13)5-15-12/h2-6H,1H3,(H,15,16)
InChIKeyGGXLJSHMUHQHBT-UHFFFAOYSA-N
XLogP2.82
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.13
LogP ≤ 52.82
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[4-(methylperoxymethyl)-2-nitrophenyl]pyrazin-2-amine
CID 88571592
[4-[(3-nitro-4-pyridinyl)amino]phenyl] acetate
CID 67910376
[4-(4-acetyloxy-2-nitrophenoxy)phenyl] acetate
CID 141129128
N-(5-bromopyrazin-2-yl)-5-hydroxy-2-nitrobenzamide
CID 107076134
[4-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]-3-nitrophenyl] acetate
CID 175057673
[4-[C-(4-acetyloxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]phenyl] acetate
CID 10874466
5-(2-nitroanilino)pyrazine-2-carboxamide
CID 58993790
1-chloro-3-[4-[4-(methylamino)-3-nitrophenoxy]-2-pyridinyl]propan-2-one
CID 158043851
6-bromo-N-(4-methoxy-2-nitrophenyl)pyridine-2-carboxamide
CID 103889560
N-(4-methoxy-2-nitrophenyl)pyridin-4-amine
CID 121011704
methyl 2-(4-bromo-5-nitro-2-pyridinyl)acetate
CID 133098032
N-(2,2-dimethylpropyl)-4-ethoxy-2-nitroaniline
CID 61323922

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate?
The IUPAC name of [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate (CID 58993873) is [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate.
What is the SMILES notation for [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate?
The canonical SMILES for [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate is CC(=O)Oc1ccc(Nc2cnc(Br)cn2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate?
The InChIKey is GGXLJSHMUHQHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4O4/c1-7(18)21-8-2-3-9(10(4-8)17(19)20)16-12-6-14-11(13)5-15-12/h2-6H,1H3,(H,15,16).
What are the key properties of [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate?
[4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate has a molecular weight of 353.13 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromopyrazin-2-yl)amino]-3-nitrophenyl] acetate is sourced from PubChem (CID 58993873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).