N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide

C14H12Br2N4O3 — CID 71849761

IUPACN-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])Nc1cc(Br)cnc1Br
InChIInChI=1S/C14H12Br2N4O3/c15-9-7-11(14(16)18-8-9)19-13(21)5-6-17-10-3-1-2-4-12(10)20(22)23/h1-4,7-8,17H,5-6H2,(H,19,21)
InChIKeyLTGMVBJPDVUIAF-UHFFFAOYSA-N
MW444.08 g/mol
LogP3.96
Rot. Bonds6

About N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide

N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide (PubChem CID 71849761) has the molecular formula C14H12Br2N4O3 and a molecular weight of 444.08 g/mol. Its IUPAC name is N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide
PubChem CID71849761
Molecular FormulaC14H12Br2N4O3
Molecular Weight444.08 g/mol
Exact Mass441.93
IUPAC NameN-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])Nc1cc(Br)cnc1Br
InChIInChI=1S/C14H12Br2N4O3/c15-9-7-11(14(16)18-8-9)19-13(21)5-6-17-10-3-1-2-4-12(10)20(22)23/h1-4,7-8,17H,5-6H2,(H,19,21)
InChIKeyLTGMVBJPDVUIAF-UHFFFAOYSA-N
XLogP3.96
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

N-(3-bromophenyl)-3-(2-nitroanilino)propanamide
CID 16620730
N-(2-bromo-4-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16797523
N-(5-fluoro-2-methylphenyl)-3-(2-nitroanilino)propanamide
CID 16962362
N-(3,5-dimethoxyphenyl)-3-(2-nitroanilino)propanamide
CID 16962807
N-[2-methyl-5-(propanoylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 46478294
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
N-(4-fluoro-2-methoxyphenyl)-3-(2-nitroanilino)propanamide
CID 86926664
3-(2-nitroanilino)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)propanamide
CID 47044436
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2-nitroanilino)propanamide
CID 16962896
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]-3-(2-nitroanilino)propanamide
CID 46436330
N-[5-(diethylsulfamoyl)-2,3-dimethylphenyl]-3-(2-nitroanilino)propanamide
CID 16962406

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide (CID 71849761) is N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])Nc1cc(Br)cnc1Br.
What is the InChIKey of N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide?
The InChIKey is LTGMVBJPDVUIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br2N4O3/c15-9-7-11(14(16)18-8-9)19-13(21)5-6-17-10-3-1-2-4-12(10)20(22)23/h1-4,7-8,17H,5-6H2,(H,19,21).
What are the key properties of N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide?
N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide has a molecular weight of 444.08 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dibromo-3-pyridinyl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 71849761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).