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

C12H10BrN3O3 — CID 115698431

IUPAC2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cnc1NCc1ccccc1O
InChIInChI=1S/C12H10BrN3O3/c13-9-5-10(16(18)19)12(15-7-9)14-6-8-3-1-2-4-11(8)17/h1-5,7,17H,6H2,(H,14,15)
InChIKeyZTWVNZHPVLWBOE-UHFFFAOYSA-N
MW324.13 g/mol
LogP3.07
Rot. Bonds4

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

2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol (PubChem CID 115698431) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
PubChem CID115698431
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol
SMILESO=[N+]([O-])c1cc(Br)cnc1NCc1ccccc1O
InChIInChI=1S/C12H10BrN3O3/c13-9-5-10(16(18)19)12(15-7-9)14-6-8-3-1-2-4-11(8)17/h1-5,7,17H,6H2,(H,14,15)
InChIKeyZTWVNZHPVLWBOE-UHFFFAOYSA-N
XLogP3.07
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

2-[[(5-chloro-3-nitro-2-pyridinyl)amino]methyl]phenol
CID 115747014
5-bromo-N-[(3-methylphenyl)methyl]-3-nitropyridin-2-amine
CID 24903272
5-bromo-N-(2-ethylphenyl)-3-nitropyridin-2-amine
CID 63463330
5-methyl-3-nitro-N-[(2-nitrophenyl)methyl]pyridin-2-amine
CID 24903305
3-[(5-bromo-3-nitro-2-pyridinyl)amino]propanoic acid
CID 61229415
5-bromo-3-nitro-N-(2,2,2-trifluoroethyl)pyridin-2-amine
CID 61229223
5-bromo-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridin-2-amine
CID 61228843
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
5-bromo-N-(2-methylsulfinylethyl)-3-nitropyridin-2-amine
CID 75381292
5-bromo-N-[2-[(R)-methylsulfinyl]ethyl]-3-nitropyridin-2-amine
CID 97227168
2-[(5-bromo-3-nitro-2-pyridinyl)amino]-1-(3-methylphenyl)ethanol
CID 133375916

Frequently Asked Questions

What is the IUPAC name of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol?
The IUPAC name of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol (CID 115698431) is 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol.
What is the SMILES notation for 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol?
The canonical SMILES for 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol is O=[N+]([O-])c1cc(Br)cnc1NCc1ccccc1O.
What is the InChIKey of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol?
The InChIKey is ZTWVNZHPVLWBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-9-5-10(16(18)19)12(15-7-9)14-6-8-3-1-2-4-11(8)17/h1-5,7,17H,6H2,(H,14,15).
What are the key properties of 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol?
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol has a molecular weight of 324.13 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]phenol is sourced from PubChem (CID 115698431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).