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

C10H8FNO4 — CID 79726472

IUPAC2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(C=C(F)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO4/c1-6-2-3-7(4-8(11)10(13)14)5-9(6)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyQHABJQANIOAJFT-UHFFFAOYSA-N
MW225.18 g/mol
LogP2.30
Rot. Bonds3

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

2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid (PubChem CID 79726472) has the molecular formula C10H8FNO4 and a molecular weight of 225.18 g/mol. Its IUPAC name is 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
PubChem CID79726472
Molecular FormulaC10H8FNO4
Molecular Weight225.18 g/mol
Exact Mass225.04
IUPAC Name2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(C=C(F)C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8FNO4/c1-6-2-3-7(4-8(11)10(13)14)5-9(6)12(15)16/h2-5H,1H3,(H,13,14)
InChIKeyQHABJQANIOAJFT-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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

(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
CID 106817799
3-methyl-2-[(4-methyl-3-nitrophenyl)methylidene]butanal
CID 79335409
(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720828
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
1-methyl-2-nitro-4-(sulfonylmethyl)benzene
CID 156767498
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
4-methyl-3-nitrophenol
CID 16271
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(E)-3-(4-chloro-3-nitrophenyl)-2-methylprop-2-enoic acid
CID 67273079
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
(Z)-N-benzyl-2-cyano-3-(4-methyl-3-nitrophenyl)prop-2-enamide
CID 124656977

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid (CID 79726472) is 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid is Cc1ccc(C=C(F)C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is QHABJQANIOAJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO4/c1-6-2-3-7(4-8(11)10(13)14)5-9(6)12(15)16/h2-5H,1H3,(H,13,14).
What are the key properties of 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 225.18 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 79726472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).