3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde

C12H15NO5 — CID 100582251

IUPAC3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
SMILESCCOc1cc([N+](=O)[O-])cc(C=O)c1OC(C)C
InChIInChI=1S/C12H15NO5/c1-4-17-11-6-10(13(15)16)5-9(7-14)12(11)18-8(2)3/h5-8H,4H2,1-3H3
InChIKeyPIICGUKJJCLPGW-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.59
Rot. Bonds6

About 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde

3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde (PubChem CID 100582251) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde.

Molecular Properties

Compound Name3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
PubChem CID100582251
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde
SMILESCCOc1cc([N+](=O)[O-])cc(C=O)c1OC(C)C
InChIInChI=1S/C12H15NO5/c1-4-17-11-6-10(13(15)16)5-9(7-14)12(11)18-8(2)3/h5-8H,4H2,1-3H3
InChIKeyPIICGUKJJCLPGW-UHFFFAOYSA-N
XLogP2.59
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2S)-2-(2-ethoxy-6-formyl-4-nitrophenoxy)propanoate
CID 7364294
(2R)-2-(2-formyl-6-methoxy-4-nitrophenoxy)propanoic acid
CID 1494514
3-(difluoromethoxy)-2-fluoro-5-nitrobenzaldehyde
CID 171031916
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
2-(2-formyl-6-iodo-4-nitrophenoxy)propanoic acid
CID 4763779
2-ethoxy-1,3-dimethyl-5-nitrobenzene
CID 13343824
2-(difluoromethoxy)-5-ethoxyterephthalaldehyde
CID 171026041
2-ethoxy-4-propan-2-yloxybenzaldehyde
CID 141193639
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
4,5-diethoxy-2,3-dinitrobenzaldehyde;5-ethoxy-4-hydroxy-2,3-dinitrobenzaldehyde
CID 160927262
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
4-acetyl-2-ethoxy-5-nitrobenzaldehyde
CID 171015939

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde?
The IUPAC name of 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde (CID 100582251) is 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde.
What is the SMILES notation for 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde?
The canonical SMILES for 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde is CCOc1cc([N+](=O)[O-])cc(C=O)c1OC(C)C.
What is the InChIKey of 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde?
The InChIKey is PIICGUKJJCLPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-17-11-6-10(13(15)16)5-9(7-14)12(11)18-8(2)3/h5-8H,4H2,1-3H3.
What are the key properties of 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde?
3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde has a molecular weight of 253.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-nitro-2-propan-2-yloxybenzaldehyde is sourced from PubChem (CID 100582251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).