[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate

C22H18BrN3O5 — CID 55449570

IUPAC[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18BrN3O5/c1-13-17(10-11-18(24-13)15-6-5-7-16(23)12-15)22(28)31-14(2)21(27)25-19-8-3-4-9-20(19)26(29)30/h3-12,14H,1-2H3,(H,25,27)
InChIKeyDBKMTKBONPQQNH-UHFFFAOYSA-N
MW484.31 g/mol
LogP4.91
Rot. Bonds6

About [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate

[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate (PubChem CID 55449570) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
PubChem CID55449570
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C22H18BrN3O5/c1-13-17(10-11-18(24-13)15-6-5-7-16(23)12-15)22(28)31-14(2)21(27)25-19-8-3-4-9-20(19)26(29)30/h3-12,14H,1-2H3,(H,25,27)
InChIKeyDBKMTKBONPQQNH-UHFFFAOYSA-N
XLogP4.91
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724507
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,3-dimethylbenzoate
CID 7968311
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508353
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954721
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55325230
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-methylsulfonylbenzoate
CID 7725037
[1-(2-nitroanilino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55394565
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009629
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009627
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] anthracene-9-carboxylate
CID 7786599
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 7889002
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549942

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate (CID 55449570) is [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate is Cc1nc(-c2cccc(Br)c2)ccc1C(=O)OC(C)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
The InChIKey is DBKMTKBONPQQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-13-17(10-11-18(24-13)15-6-5-7-16(23)12-15)22(28)31-14(2)21(27)25-19-8-3-4-9-20(19)26(29)30/h3-12,14H,1-2H3,(H,25,27).
What are the key properties of [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate has a molecular weight of 484.31 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitroanilino)-1-oxopropan-2-yl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 55449570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).