5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde

C12H13NO6 — CID 145400075

IUPAC5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCC=O
InChIInChI=1S/C12H13NO6/c1-18-11-6-9(8-15)10(13(16)17)7-12(11)19-5-3-2-4-14/h4,6-8H,2-3,5H2,1H3
InChIKeyUQDWDNUPCYPOBF-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.77
Rot. Bonds8

About 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde

5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde (PubChem CID 145400075) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde.

Molecular Properties

Compound Name5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
PubChem CID145400075
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Name5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
SMILESCOc1cc(C=O)c([N+](=O)[O-])cc1OCCCC=O
InChIInChI=1S/C12H13NO6/c1-18-11-6-9(8-15)10(13(16)17)7-12(11)19-5-3-2-4-14/h4,6-8H,2-3,5H2,1H3
InChIKeyUQDWDNUPCYPOBF-UHFFFAOYSA-N
XLogP1.77
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
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': 'Aliphatic_long_chain', '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-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
CID 25051843
4-hexoxy-5-methoxy-2-nitrobenzaldehyde
CID 43311603
5-methoxy-2-nitro-4-(3-oxobutoxy)benzaldehyde
CID 62033630
ethane;methyl 4-(4-formyl-2-methoxy-5-nitrophenoxy)butanoate
CID 145325683
6-(4-formyl-2-methoxy-5-nitrophenoxy)hexyl acetate
CID 18008793
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970
3-(4-formyl-2-methoxy-5-nitrophenoxy)-2-methylpropanoic acid
CID 43538089
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde?
The IUPAC name of 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde (CID 145400075) is 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde.
What is the SMILES notation for 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde?
The canonical SMILES for 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde is COc1cc(C=O)c([N+](=O)[O-])cc1OCCCC=O.
What is the InChIKey of 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde?
The InChIKey is UQDWDNUPCYPOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-18-11-6-9(8-15)10(13(16)17)7-12(11)19-5-3-2-4-14/h4,6-8H,2-3,5H2,1H3.
What are the key properties of 5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde?
5-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde has a molecular weight of 267.24 g/mol, XLogP of 1.77, 8 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-(4-oxobutoxy)benzaldehyde is sourced from PubChem (CID 145400075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).