2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine

C12H17ClN2O2 — CID 63202846

IUPAC2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1CC(Cl)C(C)(C)C
InChIInChI=1S/C12H17ClN2O2/c1-8-5-9(15(16)17)7-14-10(8)6-11(13)12(2,3)4/h5,7,11H,6H2,1-4H3
InChIKeyKDBLSJNBRHVLKT-UHFFFAOYSA-N
MW256.73 g/mol
LogP3.49
Rot. Bonds3

About 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine

2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine (PubChem CID 63202846) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine.

Molecular Properties

Compound Name2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine
PubChem CID63202846
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine
SMILESCc1cc([N+](=O)[O-])cnc1CC(Cl)C(C)(C)C
InChIInChI=1S/C12H17ClN2O2/c1-8-5-9(15(16)17)7-14-10(8)6-11(13)12(2,3)4/h5,7,11H,6H2,1-4H3
InChIKeyKDBLSJNBRHVLKT-UHFFFAOYSA-N
XLogP3.49
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 53.49
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

N-ethyl-2-(3-methyl-5-nitro-2-pyridinyl)-1-phenylethanamine
CID 63199963
1-methoxy-3-(3-methyl-5-nitro-2-pyridinyl)-N-propylpropan-2-amine
CID 55163945
N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
CID 113457884
1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
CID 115556380
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
CID 55080504
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948
1-(2-chloro-3,3-dimethylbutyl)-4-nitro-2-(trifluoromethyl)benzene
CID 63530543
1-(3-bromo-5-nitro-2-pyridinyl)-N,3-dimethylbutan-2-amine
CID 79523278
3-bromo-2-(2-chloro-2-cyclopropylethyl)-5-nitropyridine
CID 79524589
tert-butyl-(3-methyl-5-nitro-2-pyridinyl)carbamic acid
CID 66927025

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine?
The IUPAC name of 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine (CID 63202846) is 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine.
What is the SMILES notation for 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine?
The canonical SMILES for 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine is Cc1cc([N+](=O)[O-])cnc1CC(Cl)C(C)(C)C.
What is the InChIKey of 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine?
The InChIKey is KDBLSJNBRHVLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-8-5-9(15(16)17)7-14-10(8)6-11(13)12(2,3)4/h5,7,11H,6H2,1-4H3.
What are the key properties of 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine?
2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine has a molecular weight of 256.73 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3,3-dimethylbutyl)-3-methyl-5-nitropyridine is sourced from PubChem (CID 63202846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).