methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate

C9H10BrN3O4 — CID 149218444

IUPACmethyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)Nc1nc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O4/c1-5(9(14)17-2)11-8-6(13(15)16)3-4-7(10)12-8/h3-5H,1-2H3,(H,11,12)/t5-/m1/s1
InChIKeyXHYTWASKTBCEEW-RXMQYKEDSA-N
MW304.10 g/mol
LogP1.73
Rot. Bonds4

About methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate

methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate (PubChem CID 149218444) has the molecular formula C9H10BrN3O4 and a molecular weight of 304.10 g/mol. Its IUPAC name is methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
PubChem CID149218444
Molecular FormulaC9H10BrN3O4
Molecular Weight304.10 g/mol
Exact Mass302.99
IUPAC Namemethyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate
SMILESCOC(=O)[C@@H](C)Nc1nc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrN3O4/c1-5(9(14)17-2)11-8-6(13(15)16)3-4-7(10)12-8/h3-5H,1-2H3,(H,11,12)/t5-/m1/s1
InChIKeyXHYTWASKTBCEEW-RXMQYKEDSA-N
XLogP1.73
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-[(6-amino-3-nitro-2-pyridinyl)amino]propanoate
CID 70979729
methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate
CID 57171837
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321439
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 70978458
methyl 2-[(6-bromo-3-nitro-2-pyridinyl)oxy]-3,3,3-trifluoropropanoate
CID 162494162
methyl 2-(5-fluoro-2-nitroanilino)propanoate
CID 62376064
N-methyl-2-[(6-methyl-3-nitro-2-pyridinyl)amino]propanamide
CID 81139032
methyl 6-[(4-amino-4-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylate
CID 114404683
6-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-5-nitropyridine-2-carboxylic acid
CID 106345803
3-methyl-2-[[6-(methylamino)-3-nitro-2-pyridinyl]amino]butanamide
CID 106347453
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]butanoic acid
CID 113286704
methyl 2-[(6-chloro-3-nitro-2-pyridinyl)amino]butanoate
CID 114284015

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate?
The IUPAC name of methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate (CID 149218444) is methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate?
The canonical SMILES for methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate is COC(=O)[C@@H](C)Nc1nc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate?
The InChIKey is XHYTWASKTBCEEW-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10BrN3O4/c1-5(9(14)17-2)11-8-6(13(15)16)3-4-7(10)12-8/h3-5H,1-2H3,(H,11,12)/t5-/m1/s1.
What are the key properties of methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate?
methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate has a molecular weight of 304.10 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(6-bromo-3-nitro-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 149218444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).