4-tert-butyl-1-nitro-2-propan-2-ylbenzene

C13H19NO2 — CID 167337467

IUPAC4-tert-butyl-1-nitro-2-propan-2-ylbenzene
SMILESCC(C)c1cc(C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO2/c1-9(2)11-8-10(13(3,4)5)6-7-12(11)14(15)16/h6-9H,1-5H3
InChIKeyLPFAZIUZUKMTMG-UHFFFAOYSA-N
MW221.30 g/mol
LogP4.02
Rot. Bonds2

About 4-tert-butyl-1-nitro-2-propan-2-ylbenzene

4-tert-butyl-1-nitro-2-propan-2-ylbenzene (PubChem CID 167337467) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-tert-butyl-1-nitro-2-propan-2-ylbenzene.

Molecular Properties

Compound Name4-tert-butyl-1-nitro-2-propan-2-ylbenzene
PubChem CID167337467
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-tert-butyl-1-nitro-2-propan-2-ylbenzene
SMILESCC(C)c1cc(C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO2/c1-9(2)11-8-10(13(3,4)5)6-7-12(11)14(15)16/h6-9H,1-5H3
InChIKeyLPFAZIUZUKMTMG-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 54.02
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-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
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CID 20653714
4-tert-butyl-2-nitrophenolate
CID 101202828
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
2-chloro-8-fluoro-5-nitro-3-propan-2-ylquinoline
CID 63231932
2-(5-tert-butyl-2-nitrophenyl)acetonitrile
CID 13265166
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
4-tert-butyl-2-propan-2-ylphenol;formaldehyde
CID 174874962

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-nitro-2-propan-2-ylbenzene?
The IUPAC name of 4-tert-butyl-1-nitro-2-propan-2-ylbenzene (CID 167337467) is 4-tert-butyl-1-nitro-2-propan-2-ylbenzene.
What is the SMILES notation for 4-tert-butyl-1-nitro-2-propan-2-ylbenzene?
The canonical SMILES for 4-tert-butyl-1-nitro-2-propan-2-ylbenzene is CC(C)c1cc(C(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 4-tert-butyl-1-nitro-2-propan-2-ylbenzene?
The InChIKey is LPFAZIUZUKMTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)11-8-10(13(3,4)5)6-7-12(11)14(15)16/h6-9H,1-5H3.
What are the key properties of 4-tert-butyl-1-nitro-2-propan-2-ylbenzene?
4-tert-butyl-1-nitro-2-propan-2-ylbenzene has a molecular weight of 221.30 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-nitro-2-propan-2-ylbenzene is sourced from PubChem (CID 167337467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).