N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine

C13H12BrN3O3 — CID 133428545

IUPACN-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine
SMILESCOc1cc(Nc2ncc([N+](=O)[O-])cc2C)ccc1Br
InChIInChI=1S/C13H12BrN3O3/c1-8-5-10(17(18)19)7-15-13(8)16-9-3-4-11(14)12(6-9)20-2/h3-7H,1-2H3,(H,15,16)
InChIKeyIFOUIINVXYAOKG-UHFFFAOYSA-N
MW338.16 g/mol
LogP3.81
Rot. Bonds4

About N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine

N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine (PubChem CID 133428545) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine
PubChem CID133428545
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC NameN-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine
SMILESCOc1cc(Nc2ncc([N+](=O)[O-])cc2C)ccc1Br
InChIInChI=1S/C13H12BrN3O3/c1-8-5-10(17(18)19)7-15-13(8)16-9-3-4-11(14)12(6-9)20-2/h3-7H,1-2H3,(H,15,16)
InChIKeyIFOUIINVXYAOKG-UHFFFAOYSA-N
XLogP3.81
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 53.81
H-Bond Donors ≤ 51
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-N-(3-methyl-5-nitro-2-pyridinyl)benzene-1,3-diamine
CID 55081029
2-methyl-4-[(3-methyl-5-nitro-2-pyridinyl)amino]benzoic acid
CID 62476845
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
N-(3-methyl-5-nitro-2-pyridinyl)-1H-indazol-5-amine
CID 133425970
4-bromo-N-(4-bromo-2-nitrophenyl)-3-methoxyaniline
CID 82860136
N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
3-methoxy-N-methyl-5-nitropyridin-2-amine
CID 90022055
5-amino-2-(4-bromo-3-methoxyanilino)pyridine-3-carboxamide
CID 82857322
4-(4-bromo-3-methoxyanilino)-2-nitrobenzonitrile
CID 82858663
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
1-[4-(4-bromo-3-methoxyanilino)-3-nitrophenyl]ethanone
CID 133342609
N-(3,5-dimethylphenyl)-3,5-dinitropyridin-2-amine
CID 2858015

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine (CID 133428545) is N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine is COc1cc(Nc2ncc([N+](=O)[O-])cc2C)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine?
The InChIKey is IFOUIINVXYAOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-5-10(17(18)19)7-15-13(8)16-9-3-4-11(14)12(6-9)20-2/h3-7H,1-2H3,(H,15,16).
What are the key properties of N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine?
N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine has a molecular weight of 338.16 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methoxyphenyl)-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 133428545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).