1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one

C13H17NO4 — CID 175010805

IUPAC1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C13H17NO4/c1-5-11(15)9-6-8(14(17)18)7-10(12(9)16)13(2,3)4/h6-7,16H,5H2,1-4H3
InChIKeyQQFXFCVZZVDTAN-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.19
Rot. Bonds3

About 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one

1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one (PubChem CID 175010805) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one
PubChem CID175010805
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one
SMILESCCC(=O)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
InChIInChI=1S/C13H17NO4/c1-5-11(15)9-6-8(14(17)18)7-10(12(9)16)13(2,3)4/h6-7,16H,5H2,1-4H3
InChIKeyQQFXFCVZZVDTAN-UHFFFAOYSA-N
XLogP3.19
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-tert-butyl-2-hydroxy-5-nitrobenzoate
CID 11097093
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)propan-1-one
CID 53435343
1-(2,4-dinitrophenyl)propan-1-one
CID 606980
1-(2-methylsulfanyl-5-nitrophenyl)propan-1-one
CID 170836459
1-[2-(ethylamino)-4-nitrophenyl]propan-1-one
CID 174545014
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763
2-hydroxy-2-(4-nitro-2-propanoylphenyl)acetic acid
CID 134657907
2-ethyl-5-nitrobenzene-1,3-dicarboxylic acid
CID 154119897
1-[2-(chloromethyl)-4-nitrophenyl]propan-1-one
CID 131520811
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
1-(2-hydroxy-5-methyl-3-propanoylphenyl)propan-1-one
CID 71333475

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one?
The IUPAC name of 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one (CID 175010805) is 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one.
What is the SMILES notation for 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one?
The canonical SMILES for 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one is CCC(=O)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one?
The InChIKey is QQFXFCVZZVDTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-5-11(15)9-6-8(14(17)18)7-10(12(9)16)13(2,3)4/h6-7,16H,5H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one?
1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one has a molecular weight of 251.28 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one is sourced from PubChem (CID 175010805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).