1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine

C14H12BrN3O2 — CID 166654613

IUPAC1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine
SMILESC/N=C/c1ccc(-c2ncc(Br)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H12BrN3O2/c1-9-5-10(3-4-11(9)7-16-2)14-13(18(19)20)6-12(15)8-17-14/h3-8H,1-2H3/b16-7+
InChIKeyZRPWATTWTPIUHB-FRKPEAEDSA-N
MW334.17 g/mol
LogP3.78
Rot. Bonds3

About 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine

1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine (PubChem CID 166654613) has the molecular formula C14H12BrN3O2 and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine.

Molecular Properties

Compound Name1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine
PubChem CID166654613
Molecular FormulaC14H12BrN3O2
Molecular Weight334.17 g/mol
Exact Mass333.01
IUPAC Name1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine
SMILESC/N=C/c1ccc(-c2ncc(Br)cc2[N+](=O)[O-])cc1C
InChIInChI=1S/C14H12BrN3O2/c1-9-5-10(3-4-11(9)7-16-2)14-13(18(19)20)6-12(15)8-17-14/h3-8H,1-2H3/b16-7+
InChIKeyZRPWATTWTPIUHB-FRKPEAEDSA-N
XLogP3.78
TPSA68.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

5-bromo-2-(4-chloro-3,5-difluorophenyl)-3-nitropyridine
CID 118196265
2-(4-fluorophenyl)-5-methyl-3-nitropyridine
CID 46313040
2-[(5-bromo-2-pyridinyl)iminomethyl]-4-methyl-6-nitrophenol
CID 1421237
5-bromo-N-(3,4-dimethylphenyl)-3-nitropyridin-2-amine
CID 63462334
(NE)-N-[(4-bromo-2-nitrophenyl)methylidene]hydroxylamine
CID 114385733
ethyl 5-(5-bromo-3-nitro-2-pyridinyl)-2-methylthiophene-3-carboxylate
CID 142563875
[3-(5-bromo-3-nitro-2-pyridinyl)-2-ethenyl-N-methylanilino] thiohypofluorite
CID 166654638
2-(3-fluoro-4-methoxyphenyl)-5-methyl-3-nitropyridine
CID 71079266
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
5-bromo-2-(4-chloro-3,5-dimethylphenoxy)-3-nitropyridine
CID 61374175
5-bromo-2-(3,6-dihydro-2H-pyran-4-yl)-3-nitropyridine
CID 59631376
5-bromo-2-(2-bromo-4-methylphenoxy)-3-nitropyridine
CID 61229991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine?
The IUPAC name of 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine (CID 166654613) is 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine.
What is the SMILES notation for 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine?
The canonical SMILES for 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine is C/N=C/c1ccc(-c2ncc(Br)cc2[N+](=O)[O-])cc1C.
What is the InChIKey of 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine?
The InChIKey is ZRPWATTWTPIUHB-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H12BrN3O2/c1-9-5-10(3-4-11(9)7-16-2)14-13(18(19)20)6-12(15)8-17-14/h3-8H,1-2H3/b16-7+.
What are the key properties of 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine?
1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine has a molecular weight of 334.17 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-bromo-3-nitro-2-pyridinyl)-2-methylphenyl]-N-methylmethanimine is sourced from PubChem (CID 166654613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).