(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid

C10H9ClFN3O2 — CID 167109722

IUPAC(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid
SMILESNN/C=N/c1ccc(Cl)c(F)c1/C=C/C(=O)O
InChIInChI=1S/C10H9ClFN3O2/c11-7-2-3-8(14-5-15-13)6(10(7)12)1-4-9(16)17/h1-5H,13H2,(H,14,15)(H,16,17)/b4-1+
InChIKeyNRRQYKASIGWUAY-DAFODLJHSA-N
MW257.65 g/mol
LogP1.70
Rot. Bonds4

About (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid

(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid (PubChem CID 167109722) has the molecular formula C10H9ClFN3O2 and a molecular weight of 257.65 g/mol. Its IUPAC name is (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid
PubChem CID167109722
Molecular FormulaC10H9ClFN3O2
Molecular Weight257.65 g/mol
Exact Mass257.04
IUPAC Name(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid
SMILESNN/C=N/c1ccc(Cl)c(F)c1/C=C/C(=O)O
InChIInChI=1S/C10H9ClFN3O2/c11-7-2-3-8(14-5-15-13)6(10(7)12)1-4-9(16)17/h1-5H,13H2,(H,14,15)(H,16,17)/b4-1+
InChIKeyNRRQYKASIGWUAY-DAFODLJHSA-N
XLogP1.70
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.65
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid (CID 167109722) is (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid is NN/C=N/c1ccc(Cl)c(F)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid?
The InChIKey is NRRQYKASIGWUAY-DAFODLJHSA-N. The full InChI is InChI=1S/C10H9ClFN3O2/c11-7-2-3-8(14-5-15-13)6(10(7)12)1-4-9(16)17/h1-5H,13H2,(H,14,15)(H,16,17)/b4-1+.
What are the key properties of (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid has a molecular weight of 257.65 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-2-fluoro-6-(hydrazinylmethylideneamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 167109722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).