3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine

C16H18N2O2 — CID 160930845

IUPAC3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine
SMILESCC(C)c1ccc(CCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O2/c1-12(2)15-8-7-14(16(10-15)18(19)20)6-5-13-4-3-9-17-11-13/h3-4,7-12H,5-6H2,1-2H3
InChIKeySTGAKHHDIFYDMK-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.90
Rot. Bonds5

About 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine

3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine (PubChem CID 160930845) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine.

Molecular Properties

Compound Name3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine
PubChem CID160930845
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine
SMILESCC(C)c1ccc(CCc2cccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O2/c1-12(2)15-8-7-14(16(10-15)18(19)20)6-5-13-4-3-9-17-11-13/h3-4,7-12H,5-6H2,1-2H3
InChIKeySTGAKHHDIFYDMK-UHFFFAOYSA-N
XLogP3.90
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 156841490
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1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
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3-[3-(2-bromo-4-propan-2-ylphenoxy)propyl]pyridine
CID 642852
4-propan-2-yl-N-(3-pyridin-3-ylpropyl)benzenesulfonamide
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CID 155618283
CID 158735382
CID 158735382
3-[4-methyl-5-(4-propan-2-ylphenyl)pent-3-enyl]pyridine
CID 57285100
2-(4-nitrophenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 2943822
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
N-[(5-fluoro-2-nitrophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 43443599
6-methyl-5-nitro-N-(2-pyridin-3-ylethyl)pyridin-2-amine
CID 80718289

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine?
The IUPAC name of 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine (CID 160930845) is 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine.
What is the SMILES notation for 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine?
The canonical SMILES for 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine is CC(C)c1ccc(CCc2cccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine?
The InChIKey is STGAKHHDIFYDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12(2)15-8-7-14(16(10-15)18(19)20)6-5-13-4-3-9-17-11-13/h3-4,7-12H,5-6H2,1-2H3.
What are the key properties of 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine?
3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine has a molecular weight of 270.33 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-nitro-4-propan-2-ylphenyl)ethyl]pyridine is sourced from PubChem (CID 160930845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).