3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde

C11H13NO4 — CID 18677371

IUPAC3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13NO4/c1-11(2,3)8-4-7(6-13)5-9(10(8)14)12(15)16/h4-6,14H,1-3H3
InChIKeyNSDJEKZFTNXWTR-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.41
Rot. Bonds2

About 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde

3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde (PubChem CID 18677371) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde.

Molecular Properties

Compound Name3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
PubChem CID18677371
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde
SMILESCC(C)(C)c1cc(C=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C11H13NO4/c1-11(2,3)8-4-7(6-13)5-9(10(8)14)12(15)16/h4-6,14H,1-3H3
InChIKeyNSDJEKZFTNXWTR-UHFFFAOYSA-N
XLogP2.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 1494378
4-bromo-3,5-dinitrobenzaldehyde
CID 91286899
2,6-ditert-butyl-3,4-dinitrophenol
CID 175534282
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
CID 162216424
4-hydroxy-3-nitrobenzaldehyde
CID 18169
3-bromo-4-hydroxybenzaldehyde;3-bromo-4-hydroxy-5-nitrobenzaldehyde
CID 158318447
4-hydroxy-3-nitrobenzaldehyde;iodomethane
CID 174399047
3-nitro-4-[[5,11,17,23-tetratert-butyl-26-(4-formyl-2-nitrophenoxy)-27,28-dihydroxy-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]benzaldehyde
CID 101129172
4-fluoro-2-(2-hydroxypropan-2-yl)-6-nitrophenol
CID 117306184
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
4-tert-butyl-2-chloro-6-nitrophenol
CID 26749

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde?
The IUPAC name of 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde (CID 18677371) is 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde.
What is the SMILES notation for 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde?
The canonical SMILES for 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde is CC(C)(C)c1cc(C=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde?
The InChIKey is NSDJEKZFTNXWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4/c1-11(2,3)8-4-7(6-13)5-9(10(8)14)12(15)16/h4-6,14H,1-3H3.
What are the key properties of 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde?
3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde has a molecular weight of 223.23 g/mol, XLogP of 2.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-hydroxy-5-nitrobenzaldehyde is sourced from PubChem (CID 18677371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).