3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal

C10H8FNO3 — CID 169459616

IUPAC3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
SMILESCc1cc([N+](=O)[O-])c(F)cc1C=CC=O
InChIInChI=1S/C10H8FNO3/c1-7-5-10(12(14)15)9(11)6-8(7)3-2-4-13/h2-6H,1H3
InChIKeyDTCHADSYFOSXSU-UHFFFAOYSA-N
MW209.18 g/mol
LogP2.25
Rot. Bonds3

About 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal

3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal (PubChem CID 169459616) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
PubChem CID169459616
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
SMILESCc1cc([N+](=O)[O-])c(F)cc1C=CC=O
InChIInChI=1S/C10H8FNO3/c1-7-5-10(12(14)15)9(11)6-8(7)3-2-4-13/h2-6H,1H3
InChIKeyDTCHADSYFOSXSU-UHFFFAOYSA-N
XLogP2.25
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-(2,4-dimethyl-5-nitrophenyl)prop-2-enal
CID 169459631
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-en-1-ol
CID 169453874
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
3-(4,5-dimethoxy-2-nitrophenyl)prop-2-enal
CID 54315550
1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
CID 131145740
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
benzyl N-[4-(5-fluoro-2-methyl-4-nitrophenyl)but-3-enyl]carbamate
CID 170494685
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
1-ethenyl-2,4-difluoro-5-nitrobenzene
CID 15856683
(2S)-2-(5-fluoro-2-methyl-4-nitrophenyl)propanoic acid
CID 166471046
(E)-3-(2,5-difluoro-4-nitrophenyl)prop-2-enenitrile
CID 142393352
1,2-dimethyl-4-nitro-5-[(E)-2-nitroethenyl]benzene
CID 54409643

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal (CID 169459616) is 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal is Cc1cc([N+](=O)[O-])c(F)cc1C=CC=O.
What is the InChIKey of 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal?
The InChIKey is DTCHADSYFOSXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-7-5-10(12(14)15)9(11)6-8(7)3-2-4-13/h2-6H,1H3.
What are the key properties of 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal?
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal has a molecular weight of 209.18 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal is sourced from PubChem (CID 169459616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).