3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid

C10H7F2NO3 — CID 173202315

IUPAC3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(O)c1cccc(F)c1F
InChIInChI=1S/C10H7F2NO3/c11-7-3-1-2-5(8(7)12)9(14)6(4-13)10(15)16/h1-4,13-14H,(H,15,16)/b9-6?,13-4+
InChIKeyWBJSMDSSSZKXQQ-MYOOXAKISA-N
MW227.17 g/mol
LogP1.97
Rot. Bonds3

About 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid

3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid (PubChem CID 173202315) has the molecular formula C10H7F2NO3 and a molecular weight of 227.17 g/mol. Its IUPAC name is 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid
PubChem CID173202315
Molecular FormulaC10H7F2NO3
Molecular Weight227.17 g/mol
Exact Mass227.04
IUPAC Name3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid
SMILES[H]/N=C/C(C(=O)O)=C(O)c1cccc(F)c1F
InChIInChI=1S/C10H7F2NO3/c11-7-3-1-2-5(8(7)12)9(14)6(4-13)10(15)16/h1-4,13-14H,(H,15,16)/b9-6?,13-4+
InChIKeyWBJSMDSSSZKXQQ-MYOOXAKISA-N
XLogP1.97
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.17
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-hydroxy-2-methanimidoyl-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 148550290
2,3-difluorobenzoyl bromide
CID 91168195
methyl (Z)-3-(2,3-difluorophenyl)-3-hydroxyprop-2-enoate
CID 82017652
(Z)-3-hydroxy-2-methanimidoyl-N-phenylbut-2-enamide
CID 137099058
(Z)-3-(2,3-difluorophenyl)pent-2-enoic acid
CID 67458775
1-(2,3-difluorophenyl)but-3-en-1-one
CID 116659426
2-amino-3-(2,3-difluorophenyl)-2-methyl-3-oxopropanoic acid
CID 68606169
2,3-difluorobenzoyl azide
CID 62661740
3-(2,3-difluorophenyl)-2-fluorobenzoic acid
CID 113242003
2,3-difluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528227
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
acetyl 2,3-difluorobenzoate
CID 150014142

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid?
The IUPAC name of 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid (CID 173202315) is 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid.
What is the SMILES notation for 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid?
The canonical SMILES for 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid is [H]/N=C/C(C(=O)O)=C(O)c1cccc(F)c1F.
What is the InChIKey of 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid?
The InChIKey is WBJSMDSSSZKXQQ-MYOOXAKISA-N. The full InChI is InChI=1S/C10H7F2NO3/c11-7-3-1-2-5(8(7)12)9(14)6(4-13)10(15)16/h1-4,13-14H,(H,15,16)/b9-6?,13-4+.
What are the key properties of 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid?
3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid has a molecular weight of 227.17 g/mol, XLogP of 1.97, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluorophenyl)-3-hydroxy-2-methanimidoylprop-2-enoic acid is sourced from PubChem (CID 173202315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).