5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde

C10H8FNO4 — CID 100581230

IUPAC5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
SMILESC=CCOc1c(C=O)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO4/c1-2-3-16-10-7(6-13)4-8(11)5-9(10)12(14)15/h2,4-6H,1,3H2
InChIKeyKLQKWTSNNGCBHG-UHFFFAOYSA-N
MW225.17 g/mol
LogP2.11
Rot. Bonds5

About 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde

5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde (PubChem CID 100581230) has the molecular formula C10H8FNO4 and a molecular weight of 225.17 g/mol. Its IUPAC name is 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde.

Molecular Properties

Compound Name5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
PubChem CID100581230
Molecular FormulaC10H8FNO4
Molecular Weight225.17 g/mol
Exact Mass225.04
IUPAC Name5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde
SMILESC=CCOc1c(C=O)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO4/c1-2-3-16-10-7(6-13)4-8(11)5-9(10)12(14)15/h2,4-6H,1,3H2
InChIKeyKLQKWTSNNGCBHG-UHFFFAOYSA-N
XLogP2.11
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.17
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(4-fluoro-2-formyl-6-nitrophenyl)acetic acid
CID 171015626
4-ethoxy-5-nitrobenzene-1,3-dicarbaldehyde
CID 171003716
4-fluoro-2-formyl-6-nitrobenzoyl chloride
CID 171014702
4-(2-bromo-4-fluoro-6-nitrophenoxy)-2-methylbut-2-enoic acid
CID 77074661
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
5-tert-butyl-2-(2-methylpropoxy)-3-nitrobenzaldehyde
CID 100582632
3-fluoro-2-prop-2-enoxybenzaldehyde
CID 112611625
1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
CID 71490496
5-fluoro-1,2-dimethoxy-3-nitrobenzene
CID 118807824
5-chloro-2-(difluoromethoxy)-3-nitrobenzaldehyde
CID 171005168
4-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027420
4-[1,1,1,3,3,3-hexafluoro-2-(3-nitro-4-prop-2-enoxyphenyl)propan-2-yl]-2-nitro-1-prop-2-enoxybenzene
CID 162372472

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde?
The IUPAC name of 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde (CID 100581230) is 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde.
What is the SMILES notation for 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde?
The canonical SMILES for 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde is C=CCOc1c(C=O)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde?
The InChIKey is KLQKWTSNNGCBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4/c1-2-3-16-10-7(6-13)4-8(11)5-9(10)12(14)15/h2,4-6H,1,3H2.
What are the key properties of 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde?
5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde has a molecular weight of 225.17 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-nitro-2-prop-2-enoxybenzaldehyde is sourced from PubChem (CID 100581230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).