5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde

C15H21NO4 — CID 100582632

IUPAC5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
SMILESCC(C)COc1c(C=O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO4/c1-10(2)9-20-14-11(8-17)6-12(15(3,4)5)7-13(14)16(18)19/h6-8,10H,9H2,1-5H3
InChIKeyDQJOGRIFIQDNCB-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.74
Rot. Bonds5

About 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde

5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde (PubChem CID 100582632) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
PubChem CID100582632
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
SMILESCC(C)COc1c(C=O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO4/c1-10(2)9-20-14-11(8-17)6-12(15(3,4)5)7-13(14)16(18)19/h6-8,10H,9H2,1-5H3
InChIKeyDQJOGRIFIQDNCB-UHFFFAOYSA-N
XLogP3.74
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.74
H-Bond Donors ≤ 50
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

5-tert-butyl-2-methoxy-3-nitrobenzaldehyde
CID 58493990
5-(2-methylpropoxy)-2-nitrobenzaldehyde
CID 21469084
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
5-tert-butyl-1-fluoro-3-methyl-2-(2-methylpropoxy)benzene
CID 146426251
4-tert-butyl-2-nitrobenzaldehyde
CID 77174841
2,4-difluoro-1-methyl-3-(2-methylpropoxy)-5-nitrobenzene
CID 125115915
1,3-difluoro-2-(2-methylpropoxy)-4-nitrobenzene
CID 125116639
5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
CID 100581230
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
1,2-dichloro-3-(2-methylpropoxy)-4-nitrobenzene
CID 10332995
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063
5-tert-butyl-2-methoxy-3-nitrophenol
CID 118168089

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde?
The IUPAC name of 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde (CID 100582632) is 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde.
What is the SMILES notation for 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde?
The canonical SMILES for 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde is CC(C)COc1c(C=O)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde?
The InChIKey is DQJOGRIFIQDNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-10(2)9-20-14-11(8-17)6-12(15(3,4)5)7-13(14)16(18)19/h6-8,10H,9H2,1-5H3.
What are the key properties of 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde?
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde has a molecular weight of 279.34 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde is sourced from PubChem (CID 100582632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).