(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid

C9H5ClFN3O2 — CID 138491907

IUPAC(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
SMILES[N-]=[N+]=N/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H5ClFN3O2/c10-6-3-5(1-2-7(6)11)4-8(9(15)16)13-14-12/h1-4H,(H,15,16)/b8-4-
InChIKeyBXHBOFZTCDCFHL-YWEYNIOJSA-N
MW241.61 g/mol
LogP3.21
Rot. Bonds3

About (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid

(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid (PubChem CID 138491907) has the molecular formula C9H5ClFN3O2 and a molecular weight of 241.61 g/mol. Its IUPAC name is (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
PubChem CID138491907
Molecular FormulaC9H5ClFN3O2
Molecular Weight241.61 g/mol
Exact Mass241.01
IUPAC Name(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid
SMILES[N-]=[N+]=N/C(=C\c1ccc(F)c(Cl)c1)C(=O)O
InChIInChI=1S/C9H5ClFN3O2/c10-6-3-5(1-2-7(6)11)4-8(9(15)16)13-14-12/h1-4H,(H,15,16)/b8-4-
InChIKeyBXHBOFZTCDCFHL-YWEYNIOJSA-N
XLogP3.21
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.61
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', '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)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid (CID 138491907) is (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid is [N-]=[N+]=N/C(=C\c1ccc(F)c(Cl)c1)C(=O)O.
What is the InChIKey of (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
The InChIKey is BXHBOFZTCDCFHL-YWEYNIOJSA-N. The full InChI is InChI=1S/C9H5ClFN3O2/c10-6-3-5(1-2-7(6)11)4-8(9(15)16)13-14-12/h1-4H,(H,15,16)/b8-4-.
What are the key properties of (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid?
(Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid has a molecular weight of 241.61 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-azido-3-(3-chloro-4-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 138491907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).