6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol

C13H12BrN3O3 — CID 104815034

IUPAC6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
SMILESCc1cc(Br)c(NCc2ccc(O)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3/c1-8-4-11(14)12(5-13(8)17(19)20)16-6-9-2-3-10(18)7-15-9/h2-5,7,16,18H,6H2,1H3
InChIKeySDIGYVQHGJNZBH-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.38
Rot. Bonds4

About 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol

6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol (PubChem CID 104815034) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol.

Molecular Properties

Compound Name6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
PubChem CID104815034
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol
SMILESCc1cc(Br)c(NCc2ccc(O)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H12BrN3O3/c1-8-4-11(14)12(5-13(8)17(19)20)16-6-9-2-3-10(18)7-15-9/h2-5,7,16,18H,6H2,1H3
InChIKeySDIGYVQHGJNZBH-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'}

Analyze 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
6-[(2,5-dibromoanilino)methyl]pyridin-3-ol
CID 79782859
3-bromo-4-[(5-hydroxy-2-pyridinyl)methylamino]benzenesulfonamide
CID 79783627
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
2,4-dimethyl-5-nitro-N-(pyrimidin-4-ylmethyl)aniline
CID 104757482
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
6-[(2-methyl-5-methylsulfonylanilino)methyl]pyridin-3-ol
CID 79775709
3-bromo-N-[(5-methyl-2-pyridinyl)methyl]-4-nitroaniline
CID 82865244
2-bromo-5-methyl-4-nitro-N-[2-(1,3-thiazol-4-yl)ethyl]aniline
CID 103269504

Frequently Asked Questions

What is the IUPAC name of 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol?
The IUPAC name of 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol (CID 104815034) is 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol.
What is the SMILES notation for 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol?
The canonical SMILES for 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol is Cc1cc(Br)c(NCc2ccc(O)cn2)cc1[N+](=O)[O-].
What is the InChIKey of 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol?
The InChIKey is SDIGYVQHGJNZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-4-11(14)12(5-13(8)17(19)20)16-6-9-2-3-10(18)7-15-9/h2-5,7,16,18H,6H2,1H3.
What are the key properties of 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol?
6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol 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 6-[(2-bromo-4-methyl-5-nitroanilino)methyl]pyridin-3-ol is sourced from PubChem (CID 104815034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).