3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide

C12H8Br2N6O4 — CID 121003734

IUPAC3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide
SMILESNC(=O)c1cnc(C(N)=O)c(Nc2c(Br)cc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8Br2N6O4/c13-4-1-5(14)8(7(2-4)20(23)24)19-12-9(11(16)22)17-3-6(18-12)10(15)21/h1-3H,(H2,15,21)(H2,16,22)(H,18,19)
InChIKeyDJHQXOKOGYOGMS-UHFFFAOYSA-N
MW460.04 g/mol
LogP1.85
Rot. Bonds5

About 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide

3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide (PubChem CID 121003734) has the molecular formula C12H8Br2N6O4 and a molecular weight of 460.04 g/mol. Its IUPAC name is 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide.

Molecular Properties

Compound Name3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide
PubChem CID121003734
Molecular FormulaC12H8Br2N6O4
Molecular Weight460.04 g/mol
Exact Mass457.90
IUPAC Name3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide
SMILESNC(=O)c1cnc(C(N)=O)c(Nc2c(Br)cc(Br)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8Br2N6O4/c13-4-1-5(14)8(7(2-4)20(23)24)19-12-9(11(16)22)17-3-6(18-12)10(15)21/h1-3H,(H2,15,21)(H2,16,22)(H,18,19)
InChIKeyDJHQXOKOGYOGMS-UHFFFAOYSA-N
XLogP1.85
TPSA167.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.04
LogP ≤ 51.85
H-Bond Donors ≤ 53
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'}

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Related Compounds

2,2,2-tribromo-N-(2,4-dibromo-6-nitrophenyl)acetamide
CID 139788843
4-bromo-5-(difluoromethyl)-6-nitropyridine-2-carboxamide
CID 118811757
5-(2-nitroanilino)pyrazine-2-carboxamide
CID 58993790
2-[(5-bromo-3-nitro-2-pyridinyl)amino]propanamide
CID 61229226
3-bromo-4-formamido-5-nitrobenzamide
CID 168654272
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
1-(3-bromophenyl)-4-nitropyrazole-3-carboxamide
CID 138694686
5-bromo-7-nitro-1H-indole-2-carboxamide
CID 57476242
3-bromo-5-nitro-4-(propylamino)benzamide
CID 147751999
N-(2,4-dibromo-6-nitrophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 5194361
ethane;1-methyl-4-nitropyrazole-3-carboxamide
CID 145224461
3-(4-bromo-2-nitroanilino)benzamide
CID 107810089

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide?
The IUPAC name of 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide (CID 121003734) is 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide.
What is the SMILES notation for 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide?
The canonical SMILES for 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide is NC(=O)c1cnc(C(N)=O)c(Nc2c(Br)cc(Br)cc2[N+](=O)[O-])n1.
What is the InChIKey of 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide?
The InChIKey is DJHQXOKOGYOGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N6O4/c13-4-1-5(14)8(7(2-4)20(23)24)19-12-9(11(16)22)17-3-6(18-12)10(15)21/h1-3H,(H2,15,21)(H2,16,22)(H,18,19).
What are the key properties of 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide?
3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide has a molecular weight of 460.04 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dibromo-6-nitroanilino)pyrazine-2,5-dicarboxamide is sourced from PubChem (CID 121003734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).