2-tert-butyl-3-methoxy-6-nitrobenzaldehyde

C12H15NO4 — CID 118609286

IUPAC2-tert-butyl-3-methoxy-6-nitrobenzaldehyde
SMILESCOc1ccc([N+](=O)[O-])c(C=O)c1C(C)(C)C
InChIInChI=1S/C12H15NO4/c1-12(2,3)11-8(7-14)9(13(15)16)5-6-10(11)17-4/h5-7H,1-4H3
InChIKeyUESWWCGGLGOPGE-UHFFFAOYSA-N
MW237.25 g/mol
LogP2.71
Rot. Bonds3

About 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde

2-tert-butyl-3-methoxy-6-nitrobenzaldehyde (PubChem CID 118609286) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde.

Molecular Properties

Compound Name2-tert-butyl-3-methoxy-6-nitrobenzaldehyde
PubChem CID118609286
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name2-tert-butyl-3-methoxy-6-nitrobenzaldehyde
SMILESCOc1ccc([N+](=O)[O-])c(C=O)c1C(C)(C)C
InChIInChI=1S/C12H15NO4/c1-12(2,3)11-8(7-14)9(13(15)16)5-6-10(11)17-4/h5-7H,1-4H3
InChIKeyUESWWCGGLGOPGE-UHFFFAOYSA-N
XLogP2.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 52.71
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

2-fluoro-6-methoxy-3-nitrobenzaldehyde
CID 138561888
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
2,3-ditert-butyl-4-methoxybenzaldehyde
CID 174455576
4-methoxy-3-nitrobenzaldehyde
CID 700608
6-hydroxy-3-methoxy-2-nitrobenzaldehyde
CID 44614059
6-methoxy-1-methyl-2-nitro-5-(trifluoromethyl)naphthalene
CID 15614968
3-(3-methoxy-2,6-dinitrophenyl)prop-2-enoic acid
CID 3835991
6-methoxy-3-nitro-2-(trifluoromethyl)phenol
CID 71773097
6-methoxy-3-nitro-2-(trifluoromethyl)benzenesulfonyl chloride
CID 172969886
1,5-dimethoxy-4,8-dinitroanthracene-9,10-dione
CID 21413446
2-hydroxy-3,6-dimethoxy-5-nitrobenzaldehyde
CID 66545661
2,3,5-trimethoxy-6-nitrobenzaldehyde
CID 66545581

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde?
The IUPAC name of 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde (CID 118609286) is 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde.
What is the SMILES notation for 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde?
The canonical SMILES for 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde is COc1ccc([N+](=O)[O-])c(C=O)c1C(C)(C)C.
What is the InChIKey of 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde?
The InChIKey is UESWWCGGLGOPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-12(2,3)11-8(7-14)9(13(15)16)5-6-10(11)17-4/h5-7H,1-4H3.
What are the key properties of 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde?
2-tert-butyl-3-methoxy-6-nitrobenzaldehyde has a molecular weight of 237.25 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3-methoxy-6-nitrobenzaldehyde is sourced from PubChem (CID 118609286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).