(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid

C11H9ClFNO3 — CID 135856556

IUPAC(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid
SMILES[H]/N=C(C(\C(=O)O)=C(\C)O)/c1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFNO3/c1-5(15)8(11(16)17)10(14)9-6(12)3-2-4-7(9)13/h2-4,14-15H,1H3,(H,16,17)/b8-5+,14-10+
InChIKeyBFDYYGJAXGNECB-HNTZWPLZSA-N
MW257.65 g/mol
LogP2.76
Rot. Bonds3

About (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid

(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid (PubChem CID 135856556) has the molecular formula C11H9ClFNO3 and a molecular weight of 257.65 g/mol. Its IUPAC name is (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid
PubChem CID135856556
Molecular FormulaC11H9ClFNO3
Molecular Weight257.65 g/mol
Exact Mass257.03
IUPAC Name(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid
SMILES[H]/N=C(C(\C(=O)O)=C(\C)O)/c1c(F)cccc1Cl
InChIInChI=1S/C11H9ClFNO3/c1-5(15)8(11(16)17)10(14)9-6(12)3-2-4-7(9)13/h2-4,14-15H,1H3,(H,16,17)/b8-5+,14-10+
InChIKeyBFDYYGJAXGNECB-HNTZWPLZSA-N
XLogP2.76
TPSA81.38 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 52.76
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'}

Analyze (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-3-fluorophenyl)-1-(2,6-dichlorophenyl)-2-iminoethanone
CID 123720309
1-chloro-2-fluorobenzene;propan-2-one
CID 174355607
ethyl 3-cyclopropyl-2-(2,6-dichlorobenzenecarboximidoyl)-3-hydroxyprop-2-enoate
CID 154032861
2-chloro-6-cyclopropyl-N-(2-ethanimidoyl-3-fluorophenyl)benzamide
CID 144575015
2-amino-1-(2-chloro-6-fluorophenyl)ethanone
CID 65179390
6-(2-chloro-6-fluorophenyl)-6-oxohexanoic acid
CID 24727139
(2-chloro-6-fluorophenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338532
(2S)-2-[(2-chloro-6-fluorobenzoyl)amino]butanedioic acid
CID 113226112
2-chloro-6-fluorobenzenecarbothioyl chloride
CID 135378581
(2-chloro-6-fluorophenyl)-(2,2-dimethylcyclopropyl)methanone
CID 130512079
propyl 2-chloro-6-fluorobenzoate
CID 43389524
3-amino-1-(2-chloro-6-fluorophenyl)-2,2-dimethylpropan-1-one
CID 130512257

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid?
The IUPAC name of (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid (CID 135856556) is (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid.
What is the SMILES notation for (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid?
The canonical SMILES for (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid is [H]/N=C(C(\C(=O)O)=C(\C)O)/c1c(F)cccc1Cl.
What is the InChIKey of (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid?
The InChIKey is BFDYYGJAXGNECB-HNTZWPLZSA-N. The full InChI is InChI=1S/C11H9ClFNO3/c1-5(15)8(11(16)17)10(14)9-6(12)3-2-4-7(9)13/h2-4,14-15H,1H3,(H,16,17)/b8-5+,14-10+.
What are the key properties of (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid?
(E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid has a molecular weight of 257.65 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-chloro-6-fluorobenzenecarboximidoyl)-3-hydroxybut-2-enoic acid is sourced from PubChem (CID 135856556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).