[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium

C9H7ClFNO2 — CID 23364575

IUPAC[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium
SMILESO=C(/C=C/c1cccc(Cl)c1F)[NH2+][O-]
InChIInChI=1S/C9H7ClFNO2/c10-7-3-1-2-6(9(7)11)4-5-8(13)12-14/h1-5H,12H2/b5-4+
InChIKeyFWGZXXLCTDPPDZ-SNAWJCMRSA-N
MW215.61 g/mol
LogP1.08
Rot. Bonds2

About [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium

[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium (PubChem CID 23364575) has the molecular formula C9H7ClFNO2 and a molecular weight of 215.61 g/mol. Its IUPAC name is [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium.

Molecular Properties

Compound Name[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium
PubChem CID23364575
Molecular FormulaC9H7ClFNO2
Molecular Weight215.61 g/mol
Exact Mass215.01
IUPAC Name[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium
SMILESO=C(/C=C/c1cccc(Cl)c1F)[NH2+][O-]
InChIInChI=1S/C9H7ClFNO2/c10-7-3-1-2-6(9(7)11)4-5-8(13)12-14/h1-5H,12H2/b5-4+
InChIKeyFWGZXXLCTDPPDZ-SNAWJCMRSA-N
XLogP1.08
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.61
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-(2,4-Dichlorophenyl)-N-hydroxyacrylamide
CID 11708451
(2E)-3-(4-Chlorophenyl)-N-hydroxyacrylamide
CID 11694089
(2E)-3-(4-chloro-2-methylphenyl)-N-hydroxyprop-2-enamide
CID 24860349
(2E)-3-[4-chloro-2-(trifluoromethyl)phenyl]-N-hydroxyprop-2-enamide
CID 24860350
(2E)-3-(4-chloro-2-fluorophenyl)-N-hydroxyprop-2-enamide
CID 24860344
(2E)-3-(4-fluorophenyl)-N-hydroxyprop-2-enamide
CID 11687004
(~{E})-3-(2-chlorophenyl)-~{N}-oxidanyl-prop-2-enamide
CID 53374623
(2E,4E)-5-(4-Chlorophenyl)-N-hydroxy-2,4-pentadienamide
CID 11651487
(2E,4E)-5-(4-chlorophenyl)-N-hydroxy-4-methylpenta-2,4-dienamide
CID 11687325
(E)-3-[2-chloro-4-(3,4,5-trifluorophenyl)phenyl]-N-hydroxyprop-2-enamide
CID 70681661
(E)-3-[2-chloro-4-(2,4-difluorophenyl)phenyl]-N-hydroxyprop-2-enamide
CID 70685928
(E)-3-[2-chloro-4-(4-fluorophenyl)phenyl]-N-hydroxyprop-2-enamide
CID 70688060

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium?
The IUPAC name of [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium (CID 23364575) is [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium.
What is the SMILES notation for [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium?
The canonical SMILES for [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium is O=C(/C=C/c1cccc(Cl)c1F)[NH2+][O-].
What is the InChIKey of [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium?
The InChIKey is FWGZXXLCTDPPDZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H7ClFNO2/c10-7-3-1-2-6(9(7)11)4-5-8(13)12-14/h1-5H,12H2/b5-4+.
What are the key properties of [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium?
[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium has a molecular weight of 215.61 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]-oxidoazanium is sourced from PubChem (CID 23364575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).