4-tert-butyl-3-nitropyridine

C9H12N2O2 — CID 59463874

IUPAC4-tert-butyl-3-nitropyridine
SMILESCC(C)(C)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-9(2,3)7-4-5-10-6-8(7)11(12)13/h4-6H,1-3H3
InChIKeyHJJWCLOCTHKGNX-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.29
Rot. Bonds1

About 4-tert-butyl-3-nitropyridine

4-tert-butyl-3-nitropyridine (PubChem CID 59463874) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 4-tert-butyl-3-nitropyridine.

Molecular Properties

Compound Name4-tert-butyl-3-nitropyridine
PubChem CID59463874
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name4-tert-butyl-3-nitropyridine
SMILESCC(C)(C)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c1-9(2,3)7-4-5-10-6-8(7)11(12)13/h4-6H,1-3H3
InChIKeyHJJWCLOCTHKGNX-UHFFFAOYSA-N
XLogP2.29
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.29
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

4-(2-tert-butylphenoxy)-3-nitropyridine
CID 59857443
4-(4-tert-butyl-3-nitrophenyl)pyridine
CID 141338733
ditert-butyl 2-ethyl-2-(3-nitro-4-pyridinyl)propanedioate
CID 66702598
3,4-ditert-butylpyridine
CID 13244751
4-[(E)-2-(4-tert-butylphenyl)ethenyl]-3-nitropyridine
CID 130451307
N,N-dimethyl-3-nitropyridin-4-amine
CID 3760629
4-(2-methylpropyl)-3-nitropyridine
CID 165439022
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
4-(1,1-dimethylaziridin-1-ium-2-yl)-3-nitropyridine
CID 87745498
4-(4-methylphenyl)-3-nitropyridine
CID 59113375
2-cyclopropyl-2-[(3-nitro-4-pyridinyl)amino]propanoic acid
CID 64668069
1,2-ditert-butylbenzene;3,4-ditert-butylpyridine
CID 158272482

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3-nitropyridine?
The IUPAC name of 4-tert-butyl-3-nitropyridine (CID 59463874) is 4-tert-butyl-3-nitropyridine.
What is the SMILES notation for 4-tert-butyl-3-nitropyridine?
The canonical SMILES for 4-tert-butyl-3-nitropyridine is CC(C)(C)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-3-nitropyridine?
The InChIKey is HJJWCLOCTHKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-9(2,3)7-4-5-10-6-8(7)11(12)13/h4-6H,1-3H3.
What are the key properties of 4-tert-butyl-3-nitropyridine?
4-tert-butyl-3-nitropyridine has a molecular weight of 180.21 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3-nitropyridine is sourced from PubChem (CID 59463874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).