5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde

C12H13NO6 — CID 62033628

IUPAC5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OC(C)C(C)=O
InChIInChI=1S/C12H13NO6/c1-7(15)8(2)19-12-5-10(13(16)17)9(6-14)4-11(12)18-3/h4-6,8H,1-3H3
InChIKeyOIQIFRFQTQWDEC-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.77
Rot. Bonds6

About 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde

5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde (PubChem CID 62033628) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
PubChem CID62033628
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OC(C)C(C)=O
InChIInChI=1S/C12H13NO6/c1-7(15)8(2)19-12-5-10(13(16)17)9(6-14)4-11(12)18-3/h4-6,8H,1-3H3
InChIKeyOIQIFRFQTQWDEC-UHFFFAOYSA-N
XLogP1.77
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
methyl 5-formyl-2-methoxy-4-nitrobenzoate
CID 171024024
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
ethane;methyl 4-formyl-2-methoxy-5-nitrobenzoate
CID 145020183
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-(2-ethyl-2-hydroxybutoxy)-5-methoxy-2-nitrobenzaldehyde
CID 114493974

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde?
The IUPAC name of 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde (CID 62033628) is 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde.
What is the SMILES notation for 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde?
The canonical SMILES for 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OC(C)C(C)=O.
What is the InChIKey of 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde?
The InChIKey is OIQIFRFQTQWDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7(15)8(2)19-12-5-10(13(16)17)9(6-14)4-11(12)18-3/h4-6,8H,1-3H3.
What are the key properties of 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde?
5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde has a molecular weight of 267.24 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-nitro-4-(3-oxobutan-2-yloxy)benzaldehyde is sourced from PubChem (CID 62033628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).