2-azido-3-phenylprop-2-enoic acid

C9H7N3O2 — CID 54410159

IUPAC2-azido-3-phenylprop-2-enoic acid
SMILES[N-]=[N+]=NC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H7N3O2/c10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKeyVTNTUNOLDXWHKZ-UHFFFAOYSA-N
MW189.17 g/mol
LogP2.42
Rot. Bonds3

About 2-azido-3-phenylprop-2-enoic acid

2-azido-3-phenylprop-2-enoic acid (PubChem CID 54410159) has the molecular formula C9H7N3O2 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-azido-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-azido-3-phenylprop-2-enoic acid
PubChem CID54410159
Molecular FormulaC9H7N3O2
Molecular Weight189.17 g/mol
Exact Mass189.05
IUPAC Name2-azido-3-phenylprop-2-enoic acid
SMILES[N-]=[N+]=NC(=Cc1ccccc1)C(=O)O
InChIInChI=1S/C9H7N3O2/c10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,13,14)
InChIKeyVTNTUNOLDXWHKZ-UHFFFAOYSA-N
XLogP2.42
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 52.42
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 2-azido-3-phenylprop-2-enoic acid?
The IUPAC name of 2-azido-3-phenylprop-2-enoic acid (CID 54410159) is 2-azido-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-azido-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-azido-3-phenylprop-2-enoic acid is [N-]=[N+]=NC(=Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-azido-3-phenylprop-2-enoic acid?
The InChIKey is VTNTUNOLDXWHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O2/c10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h1-6H,(H,13,14).
What are the key properties of 2-azido-3-phenylprop-2-enoic acid?
2-azido-3-phenylprop-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-3-phenylprop-2-enoic acid is sourced from PubChem (CID 54410159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).