(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid

C10H8FNO4 — CID 134620420

IUPAC(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
SMILESCc1cc([N+](=O)[O-])cc(F)c1/C=C/C(=O)O
InChIInChI=1S/C10H8FNO4/c1-6-4-7(12(15)16)5-9(11)8(6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyBJWPKTRQYXREFY-NSCUHMNNSA-N
MW225.18 g/mol
LogP2.14
Rot. Bonds3

About (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid

(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid (PubChem CID 134620420) has the molecular formula C10H8FNO4 and a molecular weight of 225.18 g/mol. Its IUPAC name is (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
PubChem CID134620420
Molecular FormulaC10H8FNO4
Molecular Weight225.18 g/mol
Exact Mass225.04
IUPAC Name(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
SMILESCc1cc([N+](=O)[O-])cc(F)c1/C=C/C(=O)O
InChIInChI=1S/C10H8FNO4/c1-6-4-7(12(15)16)5-9(11)8(6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+
InChIKeyBJWPKTRQYXREFY-NSCUHMNNSA-N
XLogP2.14
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.18
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

2-fluoro-6-methyl-4-nitrobenzaldehyde
CID 131125676
3-[(E)-2-(2-fluoro-6-methyl-4-nitrophenyl)ethenyl]benzoic acid
CID 175485934
2-fluoro-6-methyl-4-nitrobenzamide
CID 130969161
2-fluoro-3-methyl-5-nitrobenzoic acid
CID 80701808
(E)-3-(2-formyl-6-methoxy-4-nitrophenyl)prop-2-enoic acid
CID 171023140
(E)-3-[4-[(E)-2-carboxyethenyl]-2,3,5,6-tetranitrophenyl]prop-2-enoic acid
CID 126715279
(E)-3-(3-cyano-6-methyl-2-nitrophenyl)prop-2-enoic acid
CID 170996262
1-fluoro-2-methoxy-3-methyl-5-nitrobenzene
CID 131014124
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
3-(2,4-dimethyl-5-nitrophenyl)prop-2-enoic acid
CID 169460858
(E)-3-(3-chloro-5-nitrophenyl)prop-2-enoic acid
CID 21404179

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid (CID 134620420) is (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid is Cc1cc([N+](=O)[O-])cc(F)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid?
The InChIKey is BJWPKTRQYXREFY-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H8FNO4/c1-6-4-7(12(15)16)5-9(11)8(6)2-3-10(13)14/h2-5H,1H3,(H,13,14)/b3-2+.
What are the key properties of (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid?
(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid has a molecular weight of 225.18 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 134620420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).