5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde

C11H12FNO5 — CID 25051843

IUPAC5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(C=O)cc1OCCCF
InChIInChI=1S/C11H12FNO5/c1-17-10-6-9(13(15)16)8(7-14)5-11(10)18-4-2-3-12/h5-7H,2-4H2,1H3
InChIKeyIDYBJDHISNXKPU-UHFFFAOYSA-N
MW257.22 g/mol
LogP2.15
Rot. Bonds7

About 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde

5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde (PubChem CID 25051843) has the molecular formula C11H12FNO5 and a molecular weight of 257.22 g/mol. Its IUPAC name is 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde.

Molecular Properties

Compound Name5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
PubChem CID25051843
Molecular FormulaC11H12FNO5
Molecular Weight257.22 g/mol
Exact Mass257.07
IUPAC Name5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde
SMILESCOc1cc([N+](=O)[O-])c(C=O)cc1OCCCF
InChIInChI=1S/C11H12FNO5/c1-17-10-6-9(13(15)16)8(7-14)5-11(10)18-4-2-3-12/h5-7H,2-4H2,1H3
InChIKeyIDYBJDHISNXKPU-UHFFFAOYSA-N
XLogP2.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-methoxy-2-nitro-4-(4-oxobutoxy)benzaldehyde
CID 145400075
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
5-methoxy-2-nitro-4-(2,2,2-trifluoroethoxy)benzaldehyde
CID 43311615
4-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]-5-methoxy-2-nitrobenzaldehyde
CID 129012683
4-[5-(4-formyl-5-nitro-2-phenylmethoxyphenoxy)pentoxy]-5-methoxy-2-nitrobenzaldehyde
CID 90421178
4-(4-formyl-2-methoxy-5-nitrophenoxy)-2,2-dimethylbutanenitrile
CID 65252970
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
4-(2-chloroprop-2-enoxy)-5-methoxy-2-nitrobenzaldehyde
CID 43311639
4-(2-cyclopropyl-2-oxoethoxy)-5-methoxy-2-nitrobenzaldehyde
CID 63905654

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde?
The IUPAC name of 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde (CID 25051843) is 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde.
What is the SMILES notation for 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde?
The canonical SMILES for 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde is COc1cc([N+](=O)[O-])c(C=O)cc1OCCCF.
What is the InChIKey of 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde?
The InChIKey is IDYBJDHISNXKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO5/c1-17-10-6-9(13(15)16)8(7-14)5-11(10)18-4-2-3-12/h5-7H,2-4H2,1H3.
What are the key properties of 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde?
5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde has a molecular weight of 257.22 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoropropoxy)-4-methoxy-2-nitrobenzaldehyde is sourced from PubChem (CID 25051843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).