2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid

C13H8ClN3O3 — CID 142691561

IUPAC2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
SMILES[N-]=[N+]=NC(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C13H8ClN3O3/c14-9-3-1-8(2-4-9)12-6-5-10(20-12)7-11(13(18)19)16-17-15/h1-7H,(H,18,19)
InChIKeyQFISPHCPQWZLAG-UHFFFAOYSA-N
MW289.68 g/mol
LogP4.34
Rot. Bonds4

About 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid

2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid (PubChem CID 142691561) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
PubChem CID142691561
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid
SMILES[N-]=[N+]=NC(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)O
InChIInChI=1S/C13H8ClN3O3/c14-9-3-1-8(2-4-9)12-6-5-10(20-12)7-11(13(18)19)16-17-15/h1-7H,(H,18,19)
InChIKeyQFISPHCPQWZLAG-UHFFFAOYSA-N
XLogP4.34
TPSA99.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The IUPAC name of 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid (CID 142691561) is 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The canonical SMILES for 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid is [N-]=[N+]=NC(=Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)O.
What is the InChIKey of 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid?
The InChIKey is QFISPHCPQWZLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-9-3-1-8(2-4-9)12-6-5-10(20-12)7-11(13(18)19)16-17-15/h1-7H,(H,18,19).
What are the key properties of 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid?
2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid has a molecular weight of 289.68 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-[5-(4-chlorophenyl)furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 142691561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).