4-tert-butyl-2-nitrobenzaldehyde

C11H13NO3 — CID 77174841

IUPAC4-tert-butyl-2-nitrobenzaldehyde
SMILESCC(C)(C)c1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO3/c1-11(2,3)9-5-4-8(7-13)10(6-9)12(14)15/h4-7H,1-3H3
InChIKeySGPKMNPQDAOSBY-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.70
Rot. Bonds2

About 4-tert-butyl-2-nitrobenzaldehyde

4-tert-butyl-2-nitrobenzaldehyde (PubChem CID 77174841) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-tert-butyl-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-tert-butyl-2-nitrobenzaldehyde
PubChem CID77174841
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-tert-butyl-2-nitrobenzaldehyde
SMILESCC(C)(C)c1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO3/c1-11(2,3)9-5-4-8(7-13)10(6-9)12(14)15/h4-7H,1-3H3
InChIKeySGPKMNPQDAOSBY-UHFFFAOYSA-N
XLogP2.70
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-tert-butyl-2-nitrophenolate
CID 101202828
5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
4-tert-butyl-1-(4-tert-butyl-2-nitrophenyl)sulfanyl-2-nitrobenzene
CID 141226067
5-(4-tert-butyl-2-nitrophenyl)furan-2-carbaldehyde
CID 169331711
3,6-ditert-butyl-1-nitronaphthalene
CID 640604
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
5-tert-butyl-2-chlorobenzaldehyde
CID 50997855
ethane;2-nitrobenzaldehyde
CID 91029364
4-tert-butyl-2-nitro-1-phenylbenzene
CID 12541280
4-tert-butyl-1-nitro-2-propan-2-ylbenzene
CID 167337467

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-nitrobenzaldehyde?
The IUPAC name of 4-tert-butyl-2-nitrobenzaldehyde (CID 77174841) is 4-tert-butyl-2-nitrobenzaldehyde.
What is the SMILES notation for 4-tert-butyl-2-nitrobenzaldehyde?
The canonical SMILES for 4-tert-butyl-2-nitrobenzaldehyde is CC(C)(C)c1ccc(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-nitrobenzaldehyde?
The InChIKey is SGPKMNPQDAOSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-11(2,3)9-5-4-8(7-13)10(6-9)12(14)15/h4-7H,1-3H3.
What are the key properties of 4-tert-butyl-2-nitrobenzaldehyde?
4-tert-butyl-2-nitrobenzaldehyde has a molecular weight of 207.23 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-nitrobenzaldehyde is sourced from PubChem (CID 77174841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).