(Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate

C9H5ClFN3O2 — CID 130408923

IUPAC(Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate
SMILESN=[N+]=N/C(=C\c1cccc(F)c1Cl)C(=O)[O-]
InChIInChI=1S/C9H5ClFN3O2/c10-8-5(2-1-3-6(8)11)4-7(9(15)16)13-14-12/h1-4,12H/b7-4-
InChIKeyPWJDYSVRWZSOCX-DAXSKMNVSA-N
MW241.61 g/mol
LogP1.12
Rot. Bonds3

About (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate

(Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate (PubChem CID 130408923) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate
PubChem CID130408923
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name(Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate
SMILESN=[N+]=N/C(=C\c1cccc(F)c1Cl)C(=O)[O-]
InChIInChI=1S/C9H5ClFN3O2/c10-8-5(2-1-3-6(8)11)4-7(9(15)16)13-14-12/h1-4,12H/b7-4-
InChIKeyPWJDYSVRWZSOCX-DAXSKMNVSA-N
XLogP1.12
TPSA90.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate?
The IUPAC name of (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate (CID 130408923) is (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate.
What is the SMILES notation for (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate?
The canonical SMILES for (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate is N=[N+]=N/C(=C\c1cccc(F)c1Cl)C(=O)[O-].
What is the InChIKey of (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate?
The InChIKey is PWJDYSVRWZSOCX-DAXSKMNVSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-8-5(2-1-3-6(8)11)4-7(9(15)16)13-14-12/h1-4,12H/b7-4-.
What are the key properties of (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate?
(Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate has a molecular weight of 241.61 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-3-fluorophenyl)-2-(iminoazaniumylideneamino)prop-2-enoate is sourced from PubChem (CID 130408923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).