3-phenylbenzoic acid;3-phenylbenzoyl azide

C26H19N3O3 — CID 160691577

IUPAC3-phenylbenzoic acid;3-phenylbenzoyl azide
SMILESO=C(O)c1cccc(-c2ccccc2)c1.[N-]=[N+]=NC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H9N3O.C13H10O2/c14-16-15-13(17)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H;1-9H,(H,14,15)
InChIKeyRPLXINWFAHOKQA-UHFFFAOYSA-N
MW421.46 g/mol
LogP6.86
Rot. Bonds4

About 3-phenylbenzoic acid;3-phenylbenzoyl azide

3-phenylbenzoic acid;3-phenylbenzoyl azide (PubChem CID 160691577) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-phenylbenzoic acid;3-phenylbenzoyl azide.

Molecular Properties

Compound Name3-phenylbenzoic acid;3-phenylbenzoyl azide
PubChem CID160691577
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name3-phenylbenzoic acid;3-phenylbenzoyl azide
SMILESO=C(O)c1cccc(-c2ccccc2)c1.[N-]=[N+]=NC(=O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C13H9N3O.C13H10O2/c14-16-15-13(17)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H;1-9H,(H,14,15)
InChIKeyRPLXINWFAHOKQA-UHFFFAOYSA-N
XLogP6.86
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.46
LogP ≤ 56.86
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylbenzoic acid;3-phenylbenzoyl azide?
The IUPAC name of 3-phenylbenzoic acid;3-phenylbenzoyl azide (CID 160691577) is 3-phenylbenzoic acid;3-phenylbenzoyl azide.
What is the SMILES notation for 3-phenylbenzoic acid;3-phenylbenzoyl azide?
The canonical SMILES for 3-phenylbenzoic acid;3-phenylbenzoyl azide is O=C(O)c1cccc(-c2ccccc2)c1.[N-]=[N+]=NC(=O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 3-phenylbenzoic acid;3-phenylbenzoyl azide?
The InChIKey is RPLXINWFAHOKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O.C13H10O2/c14-16-15-13(17)12-8-4-7-11(9-12)10-5-2-1-3-6-10;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H;1-9H,(H,14,15).
What are the key properties of 3-phenylbenzoic acid;3-phenylbenzoyl azide?
3-phenylbenzoic acid;3-phenylbenzoyl azide has a molecular weight of 421.46 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylbenzoic acid;3-phenylbenzoyl azide is sourced from PubChem (CID 160691577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).