3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid

C10H12BrN3O5 — CID 114144430

IUPAC3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O
InChIInChI=1S/C10H12BrN3O5/c1-5-6(14(17)18)3-12-9(8(5)11)13-4-7(19-2)10(15)16/h3,7H,4H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyHLQOPTHCYDSROZ-UHFFFAOYSA-N
MW334.13 g/mol
LogP1.57
Rot. Bonds6

About 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid

3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid (PubChem CID 114144430) has the molecular formula C10H12BrN3O5 and a molecular weight of 334.13 g/mol. Its IUPAC name is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
PubChem CID114144430
Molecular FormulaC10H12BrN3O5
Molecular Weight334.13 g/mol
Exact Mass333.00
IUPAC Name3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
SMILESCOC(CNc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O
InChIInChI=1S/C10H12BrN3O5/c1-5-6(14(17)18)3-12-9(8(5)11)13-4-7(19-2)10(15)16/h3,7H,4H2,1-2H3,(H,12,13)(H,15,16)
InChIKeyHLQOPTHCYDSROZ-UHFFFAOYSA-N
XLogP1.57
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 51.57
H-Bond Donors ≤ 52
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

3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propanoic acid
CID 104507410
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 104576400
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpentanoic acid
CID 104507415
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-bromo-N-[(1-ethylcyclopropyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104576465
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid (CID 114144430) is 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid is COC(CNc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)O.
What is the InChIKey of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
The InChIKey is HLQOPTHCYDSROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O5/c1-5-6(14(17)18)3-12-9(8(5)11)13-4-7(19-2)10(15)16/h3,7H,4H2,1-2H3,(H,12,13)(H,15,16).
What are the key properties of 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid?
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid has a molecular weight of 334.13 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 114144430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).