2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde

C14H9ClFNO4 — CID 102974826

IUPAC2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFNO4/c15-12-5-9(1-3-13(12)16)8-21-14-4-2-11(17(19)20)6-10(14)7-18/h1-7H,8H2
InChIKeyPPTRWPJDIZCXDQ-UHFFFAOYSA-N
MW309.68 g/mol
LogP3.78
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde

2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde (PubChem CID 102974826) has the molecular formula C14H9ClFNO4 and a molecular weight of 309.68 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
PubChem CID102974826
Molecular FormulaC14H9ClFNO4
Molecular Weight309.68 g/mol
Exact Mass309.02
IUPAC Name2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H9ClFNO4/c15-12-5-9(1-3-13(12)16)8-21-14-4-2-11(17(19)20)6-10(14)7-18/h1-7H,8H2
InChIKeyPPTRWPJDIZCXDQ-UHFFFAOYSA-N
XLogP3.78
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 53.78
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-[(3-chloro-4-fluorophenyl)methoxy]-5-fluorobenzaldehyde
CID 107697201
2-[(3-fluoro-4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 8534779
4-[[2-(bromomethyl)-4-nitrophenoxy]methyl]-2-chloro-1-fluorobenzene
CID 103038468
5-chloro-2-[(3-nitrophenyl)methoxy]benzaldehyde
CID 43244315
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450
4-[(3-chloro-4-fluorophenyl)methoxy]naphthalene-1-carbaldehyde
CID 87502246
5-amino-2-[(4-nitrophenyl)methoxy]benzaldehyde
CID 89035759
2-[(4-chlorophenyl)methoxy]-5-nitroaniline
CID 65127132
2-[(5-methyl-3-pyridinyl)methoxy]-5-nitrobenzaldehyde
CID 102881298
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde (CID 102974826) is 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1OCc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde?
The InChIKey is PPTRWPJDIZCXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClFNO4/c15-12-5-9(1-3-13(12)16)8-21-14-4-2-11(17(19)20)6-10(14)7-18/h1-7H,8H2.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde?
2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde has a molecular weight of 309.68 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 102974826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).