4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine

C22H21BrN2O — CID 91898731

IUPAC4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine
SMILESCc1cc(C(CC(c2ccc(Br)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C22H21BrN2O/c1-15-5-3-4-6-20(15)21(17-7-9-19(23)10-8-17)14-22(25-26)18-11-12-24-16(2)13-18/h3-13,21-22H,14H2,1-2H3
InChIKeyINISOYAKHGTHDU-UHFFFAOYSA-N
MW409.33 g/mol
LogP6.49
Rot. Bonds6

About 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine

4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine (PubChem CID 91898731) has the molecular formula C22H21BrN2O and a molecular weight of 409.33 g/mol. Its IUPAC name is 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine.

Molecular Properties

Compound Name4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine
PubChem CID91898731
Molecular FormulaC22H21BrN2O
Molecular Weight409.33 g/mol
Exact Mass408.08
IUPAC Name4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine
SMILESCc1cc(C(CC(c2ccc(Br)cc2)c2ccccc2C)N=O)ccn1
InChIInChI=1S/C22H21BrN2O/c1-15-5-3-4-6-20(15)21(17-7-9-19(23)10-8-17)14-22(25-26)18-11-12-24-16(2)13-18/h3-13,21-22H,14H2,1-2H3
InChIKeyINISOYAKHGTHDU-UHFFFAOYSA-N
XLogP6.49
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.33
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-2-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]acetamide
CID 123850185
2-[5-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazol-2-yl]acetic acid
CID 123671528
4-[[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]benzoyl]amino]cyclohexane-1-carboxylic acid
CID 123710048
2-(2-methoxyethyl)-5-[4-[(1R)-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-1,3,4-oxadiazole
CID 123347684
2-[4-[1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)-3-nitrosopropyl]phenyl]-5-(oxan-4-yl)-1,3,4-oxadiazole
CID 123400642
(1R)-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-ol
CID 67015665
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]thiane
CID 123406194
1-bromo-4-[(2-methylphenyl)-nitrosomethyl]benzene
CID 142171176
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622
5-[(3R)-3-(4-bromophenyl)-3-(4-fluoro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123329454
5-[3-(4-bromophenyl)-3-(4-chloro-2-methylphenyl)-1-nitrosopropyl]-1-methylpyridin-2-one
CID 123816018
3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-phenylpropan-1-one
CID 67015695

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine?
The IUPAC name of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine (CID 91898731) is 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine.
What is the SMILES notation for 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine?
The canonical SMILES for 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine is Cc1cc(C(CC(c2ccc(Br)cc2)c2ccccc2C)N=O)ccn1.
What is the InChIKey of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine?
The InChIKey is INISOYAKHGTHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O/c1-15-5-3-4-6-20(15)21(17-7-9-19(23)10-8-17)14-22(25-26)18-11-12-24-16(2)13-18/h3-13,21-22H,14H2,1-2H3.
What are the key properties of 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine?
4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine has a molecular weight of 409.33 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-nitrosopropyl]-2-methylpyridine is sourced from PubChem (CID 91898731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).