2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine

C14H21BrN2O2 — CID 103182535

IUPAC2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(CC(C(C)C)C(C)Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21BrN2O2/c1-8(2)12(11(5)15)6-13-10(4)14(17(18)19)9(3)7-16-13/h7-8,11-12H,6H2,1-5H3
InChIKeyYTVBKJHEKSGAGQ-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.20
Rot. Bonds5

About 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine

2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine (PubChem CID 103182535) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine.

Molecular Properties

Compound Name2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
PubChem CID103182535
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine
SMILESCc1cnc(CC(C(C)C)C(C)Br)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21BrN2O2/c1-8(2)12(11(5)15)6-13-10(4)14(17(18)19)9(3)7-16-13/h7-8,11-12H,6H2,1-5H3
InChIKeyYTVBKJHEKSGAGQ-UHFFFAOYSA-N
XLogP4.20
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-3-phenylpropan-2-amine
CID 103184744
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylsulfinylpropan-1-amine
CID 103185873
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
CID 103185886

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine?
The IUPAC name of 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine (CID 103182535) is 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine.
What is the SMILES notation for 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine?
The canonical SMILES for 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine is Cc1cnc(CC(C(C)C)C(C)Br)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine?
The InChIKey is YTVBKJHEKSGAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-8(2)12(11(5)15)6-13-10(4)14(17(18)19)9(3)7-16-13/h7-8,11-12H,6H2,1-5H3.
What are the key properties of 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine?
2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine has a molecular weight of 329.24 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-bromoethyl)-3-methylbutyl]-3,5-dimethyl-4-nitropyridine is sourced from PubChem (CID 103182535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).