4-(2-cyanoacetyl)benzoyl azide

C10H6N4O2 — CID 143581887

IUPAC4-(2-cyanoacetyl)benzoyl azide
SMILESN#CCC(=O)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C10H6N4O2/c11-6-5-9(15)7-1-3-8(4-2-7)10(16)13-14-12/h1-4H,5H2
InChIKeyFPHTWXRSCSESAI-UHFFFAOYSA-N
MW214.18 g/mol
LogP2.23
Rot. Bonds3

About 4-(2-cyanoacetyl)benzoyl azide

4-(2-cyanoacetyl)benzoyl azide (PubChem CID 143581887) has the molecular formula C10H6N4O2 and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-(2-cyanoacetyl)benzoyl azide.

Molecular Properties

Compound Name4-(2-cyanoacetyl)benzoyl azide
PubChem CID143581887
Molecular FormulaC10H6N4O2
Molecular Weight214.18 g/mol
Exact Mass214.05
IUPAC Name4-(2-cyanoacetyl)benzoyl azide
SMILESN#CCC(=O)c1ccc(C(=O)N=[N+]=[N-])cc1
InChIInChI=1S/C10H6N4O2/c11-6-5-9(15)7-1-3-8(4-2-7)10(16)13-14-12/h1-4H,5H2
InChIKeyFPHTWXRSCSESAI-UHFFFAOYSA-N
XLogP2.23
TPSA106.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 52.23
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': '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 4-(2-cyanoacetyl)benzoyl azide?
The IUPAC name of 4-(2-cyanoacetyl)benzoyl azide (CID 143581887) is 4-(2-cyanoacetyl)benzoyl azide.
What is the SMILES notation for 4-(2-cyanoacetyl)benzoyl azide?
The canonical SMILES for 4-(2-cyanoacetyl)benzoyl azide is N#CCC(=O)c1ccc(C(=O)N=[N+]=[N-])cc1.
What is the InChIKey of 4-(2-cyanoacetyl)benzoyl azide?
The InChIKey is FPHTWXRSCSESAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N4O2/c11-6-5-9(15)7-1-3-8(4-2-7)10(16)13-14-12/h1-4H,5H2.
What are the key properties of 4-(2-cyanoacetyl)benzoyl azide?
4-(2-cyanoacetyl)benzoyl azide has a molecular weight of 214.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanoacetyl)benzoyl azide is sourced from PubChem (CID 143581887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).