3,6-ditert-butyl-1-nitronaphthalene

C18H23NO2 — CID 640604

IUPAC3,6-ditert-butyl-1-nitronaphthalene
SMILESCC(C)(C)c1ccc2c([N+](=O)[O-])cc(C(C)(C)C)cc2c1
InChIInChI=1S/C18H23NO2/c1-17(2,3)13-7-8-15-12(9-13)10-14(18(4,5)6)11-16(15)19(20)21/h7-11H,1-6H3
InChIKeyLELLFQUXOMFKNV-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.34
Rot. Bonds1

About 3,6-ditert-butyl-1-nitronaphthalene

3,6-ditert-butyl-1-nitronaphthalene (PubChem CID 640604) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3,6-ditert-butyl-1-nitronaphthalene.

Molecular Properties

Compound Name3,6-ditert-butyl-1-nitronaphthalene
PubChem CID640604
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3,6-ditert-butyl-1-nitronaphthalene
SMILESCC(C)(C)c1ccc2c([N+](=O)[O-])cc(C(C)(C)C)cc2c1
InChIInChI=1S/C18H23NO2/c1-17(2,3)13-7-8-15-12(9-13)10-14(18(4,5)6)11-16(15)19(20)21/h7-11H,1-6H3
InChIKeyLELLFQUXOMFKNV-UHFFFAOYSA-N
XLogP5.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-tert-butyl-2-nitrophenolate
CID 101202828
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CID 56737149
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
5-tert-butyl-2,7-dinitro-1-benzofuran
CID 121008664
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-1-nitronaphthalene?
The IUPAC name of 3,6-ditert-butyl-1-nitronaphthalene (CID 640604) is 3,6-ditert-butyl-1-nitronaphthalene.
What is the SMILES notation for 3,6-ditert-butyl-1-nitronaphthalene?
The canonical SMILES for 3,6-ditert-butyl-1-nitronaphthalene is CC(C)(C)c1ccc2c([N+](=O)[O-])cc(C(C)(C)C)cc2c1.
What is the InChIKey of 3,6-ditert-butyl-1-nitronaphthalene?
The InChIKey is LELLFQUXOMFKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-17(2,3)13-7-8-15-12(9-13)10-14(18(4,5)6)11-16(15)19(20)21/h7-11H,1-6H3.
What are the key properties of 3,6-ditert-butyl-1-nitronaphthalene?
3,6-ditert-butyl-1-nitronaphthalene has a molecular weight of 285.39 g/mol, XLogP of 5.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-1-nitronaphthalene is sourced from PubChem (CID 640604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).