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

C13H13N3O3 — CID 114332551

IUPAC4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
SMILESCc1cnc(NCc2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-9-7-14-13(6-12(9)16(18)19)15-8-10-2-4-11(17)5-3-10/h2-7,17H,8H2,1H3,(H,14,15)
InChIKeyUPDQQNZOOBQTKK-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.62
Rot. Bonds4

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

4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol (PubChem CID 114332551) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
PubChem CID114332551
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Name4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol
SMILESCc1cnc(NCc2ccc(O)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O3/c1-9-7-14-13(6-12(9)16(18)19)15-8-10-2-4-11(17)5-3-10/h2-7,17H,8H2,1H3,(H,14,15)
InChIKeyUPDQQNZOOBQTKK-UHFFFAOYSA-N
XLogP2.62
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.62
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

N-[(4-bromophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83266878
5-methyl-4-nitro-N-(pyridin-4-ylmethyl)pyridin-2-amine
CID 83267359
[4-[[(4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenyl]methanol
CID 107232424
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
N-[[2-(aminomethyl)phenyl]methyl]-5-methyl-4-nitropyridin-2-amine
CID 83271433
2-[(5-methyl-4-nitro-2-pyridinyl)amino]acetamide
CID 83267356
5-methyl-4-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 83267358
N-[(2,5-difluorophenyl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83267602
4-[[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]methyl]phenol
CID 104576351
N-[(5-bromothiophen-2-yl)methyl]-5-methyl-4-nitropyridin-2-amine
CID 83268566
N-[(4-bromo-3-fluorophenyl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133342970
4-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 106842603

Frequently Asked Questions

What is the IUPAC name of 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol (CID 114332551) is 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol is Cc1cnc(NCc2ccc(O)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol?
The InChIKey is UPDQQNZOOBQTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-9-7-14-13(6-12(9)16(18)19)15-8-10-2-4-11(17)5-3-10/h2-7,17H,8H2,1H3,(H,14,15).
What are the key properties of 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol?
4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol has a molecular weight of 259.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 114332551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).