[1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone

C17H13N3O2 — CID 166437402

IUPAC[1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone
SMILES[N-]=[N+]=Nc1ccccc1C(=O)C1(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H13N3O2/c18-20-19-14-9-5-4-8-13(14)16(22)17(10-11-17)15(21)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyOJYQRVFZVLZZFJ-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.47
Rot. Bonds5

About [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone

[1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone (PubChem CID 166437402) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone.

Molecular Properties

Compound Name[1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone
PubChem CID166437402
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name[1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone
SMILES[N-]=[N+]=Nc1ccccc1C(=O)C1(C(=O)c2ccccc2)CC1
InChIInChI=1S/C17H13N3O2/c18-20-19-14-9-5-4-8-13(14)16(22)17(10-11-17)15(21)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyOJYQRVFZVLZZFJ-UHFFFAOYSA-N
XLogP4.47
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.47
H-Bond Donors ≤ 50
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': 'beta-keto/anhydride', '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 [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone?
The IUPAC name of [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone (CID 166437402) is [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone.
What is the SMILES notation for [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone?
The canonical SMILES for [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone is [N-]=[N+]=Nc1ccccc1C(=O)C1(C(=O)c2ccccc2)CC1.
What is the InChIKey of [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone?
The InChIKey is OJYQRVFZVLZZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O2/c18-20-19-14-9-5-4-8-13(14)16(22)17(10-11-17)15(21)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone?
[1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone has a molecular weight of 291.31 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-azidobenzoyl)cyclopropyl]-phenylmethanone is sourced from PubChem (CID 166437402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).