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

C13H12BrN3O3 — CID 104576351

IUPAC4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
SMILESCc1c([N+](=O)[O-])cnc(NCc2ccc(O)cc2)c1Br
InChIInChI=1S/C13H12BrN3O3/c1-8-11(17(19)20)7-16-13(12(8)14)15-6-9-2-4-10(18)5-3-9/h2-5,7,18H,6H2,1H3,(H,15,16)
InChIKeyUTEXQFGALFRKKU-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.38
Rot. Bonds4

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

4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol (PubChem CID 104576351) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
PubChem CID104576351
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
SMILESCc1c([N+](=O)[O-])cnc(NCc2ccc(O)cc2)c1Br
InChIInChI=1S/C13H12BrN3O3/c1-8-11(17(19)20)7-16-13(12(8)14)15-6-9-2-4-10(18)5-3-9/h2-5,7,18H,6H2,1H3,(H,15,16)
InChIKeyUTEXQFGALFRKKU-UHFFFAOYSA-N
XLogP3.38
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4-chlorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507703
3-bromo-4-methyl-N-[(2-methylpyrimidin-4-yl)methyl]-5-nitropyridin-2-amine
CID 104507824
3-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-2,2-difluoropropan-1-ol
CID 104858447
3-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 104507858
3-bromo-N-(2,2-difluoroethyl)-4-methyl-5-nitropyridin-2-amine
CID 104508108
6-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]hexan-1-ol
CID 104576591
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
CID 114332551
3-bromo-N-but-3-ynyl-4-methyl-5-nitropyridin-2-amine
CID 104508007
2-[2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]ethoxy]acetic acid
CID 104507492
3-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]cyclobutan-1-ol
CID 104508063
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-N-propylacetamide
CID 104507787
3-bromo-4-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 104508079

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol (CID 104576351) is 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol is Cc1c([N+](=O)[O-])cnc(NCc2ccc(O)cc2)c1Br.
What is the InChIKey of 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol?
The InChIKey is UTEXQFGALFRKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-11(17(19)20)7-16-13(12(8)14)15-6-9-2-4-10(18)5-3-9/h2-5,7,18H,6H2,1H3,(H,15,16).
What are the key properties of 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol?
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol has a molecular weight of 338.16 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 104576351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).