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

C10H12BrN3O5 — CID 104507492

IUPAC2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
SMILESCc1c([N+](=O)[O-])cnc(NCCOCC(=O)O)c1Br
InChIInChI=1S/C10H12BrN3O5/c1-6-7(14(17)18)4-13-10(9(6)11)12-2-3-19-5-8(15)16/h4H,2-3,5H2,1H3,(H,12,13)(H,15,16)
InChIKeyCCUPBDPSFUBXRT-UHFFFAOYSA-N
MW334.13 g/mol
LogP1.57
Rot. Bonds7

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

2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid (PubChem CID 104507492) has the molecular formula C10H12BrN3O5 and a molecular weight of 334.13 g/mol. Its IUPAC name is 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
PubChem CID104507492
Molecular FormulaC10H12BrN3O5
Molecular Weight334.13 g/mol
Exact Mass333.00
IUPAC Name2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
SMILESCc1c([N+](=O)[O-])cnc(NCCOCC(=O)O)c1Br
InChIInChI=1S/C10H12BrN3O5/c1-6-7(14(17)18)4-13-10(9(6)11)12-2-3-19-5-8(15)16/h4H,2-3,5H2,1H3,(H,12,13)(H,15,16)
InChIKeyCCUPBDPSFUBXRT-UHFFFAOYSA-N
XLogP1.57
TPSA114.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
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': 'Aliphatic_long_chain', '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

7-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]heptanoic acid
CID 104507404
3-bromo-N-(2-cyclopentyloxyethyl)-4-methyl-5-nitropyridin-2-amine
CID 104507993
2-[2-[(4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 79457851
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2-methoxypropanoic acid
CID 114144430
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
N-[3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]propyl]methanesulfonamide
CID 104576353
1-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methoxy-2-methylbutan-2-ol
CID 104576400
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 104507474

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid?
The IUPAC name of 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid (CID 104507492) is 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid is Cc1c([N+](=O)[O-])cnc(NCCOCC(=O)O)c1Br.
What is the InChIKey of 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid?
The InChIKey is CCUPBDPSFUBXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3O5/c1-6-7(14(17)18)4-13-10(9(6)11)12-2-3-19-5-8(15)16/h4H,2-3,5H2,1H3,(H,12,13)(H,15,16).
What are the key properties of 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid?
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid has a molecular weight of 334.13 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid is sourced from PubChem (CID 104507492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).