1-(4-tert-butyl-2-nitrophenyl)ethanone

C12H15NO3 — CID 3490198

IUPAC1-(4-tert-butyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-8(14)10-6-5-9(12(2,3)4)7-11(10)13(15)16/h5-7H,1-4H3
InChIKeyPHLHQZTVGGGDEH-UHFFFAOYSA-N
MW221.26 g/mol
LogP3.09
Rot. Bonds2

About 1-(4-tert-butyl-2-nitrophenyl)ethanone

1-(4-tert-butyl-2-nitrophenyl)ethanone (PubChem CID 3490198) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-(4-tert-butyl-2-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-(4-tert-butyl-2-nitrophenyl)ethanone
PubChem CID3490198
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-(4-tert-butyl-2-nitrophenyl)ethanone
SMILESCC(=O)c1ccc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO3/c1-8(14)10-6-5-9(12(2,3)4)7-11(10)13(15)16/h5-7H,1-4H3
InChIKeyPHLHQZTVGGGDEH-UHFFFAOYSA-N
XLogP3.09
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 53.09
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

tert-butyl 4-acetyl-3-nitrobenzoate
CID 71466813
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
4-tert-butyl-2-nitro-N-(2-sulfanylideneethyl)benzamide
CID 174733544
(4-tert-butyl-2-nitrophenyl)-morpholin-4-ylmethanone
CID 118370997
4-tert-butyl-2-nitrophenolate
CID 101202828
1-(4-tert-butyl-2-methylphenyl)ethanone;methane
CID 161237791
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,3-dione
CID 54014622
1-[4-(diethylamino)-2-nitrophenyl]ethanone
CID 46769566
1-(2-nitro-4-propan-2-ylsulfanylphenyl)ethanone
CID 104529957
1-(2-nitro-4-pyridin-4-ylphenyl)ethanone
CID 15091336

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butyl-2-nitrophenyl)ethanone?
The IUPAC name of 1-(4-tert-butyl-2-nitrophenyl)ethanone (CID 3490198) is 1-(4-tert-butyl-2-nitrophenyl)ethanone.
What is the SMILES notation for 1-(4-tert-butyl-2-nitrophenyl)ethanone?
The canonical SMILES for 1-(4-tert-butyl-2-nitrophenyl)ethanone is CC(=O)c1ccc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-tert-butyl-2-nitrophenyl)ethanone?
The InChIKey is PHLHQZTVGGGDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)10-6-5-9(12(2,3)4)7-11(10)13(15)16/h5-7H,1-4H3.
What are the key properties of 1-(4-tert-butyl-2-nitrophenyl)ethanone?
1-(4-tert-butyl-2-nitrophenyl)ethanone has a molecular weight of 221.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butyl-2-nitrophenyl)ethanone is sourced from PubChem (CID 3490198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).