4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide

C15H13N5 — CID 118687533

IUPAC4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#C)c2)cc1
InChIInChI=1S/C15H13N5/c1-2-11-4-3-5-14(10-11)19-20-18-13-8-6-12(7-9-13)15(16)17/h1,3-10H,(H3,16,17)(H,18,19)
InChIKeyKFBYSUXXDDXIMY-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.06
Rot. Bonds4

About 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide

4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide (PubChem CID 118687533) has the molecular formula C15H13N5 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide
PubChem CID118687533
Molecular FormulaC15H13N5
Molecular Weight263.30 g/mol
Exact Mass263.12
IUPAC Name4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#C)c2)cc1
InChIInChI=1S/C15H13N5/c1-2-11-4-3-5-14(10-11)19-20-18-13-8-6-12(7-9-13)15(16)17/h1,3-10H,(H3,16,17)(H,18,19)
InChIKeyKFBYSUXXDDXIMY-UHFFFAOYSA-N
XLogP3.06
TPSA86.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide (CID 118687533) is 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(/N=N/Nc2cccc(C#C)c2)cc1.
What is the InChIKey of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide?
The InChIKey is KFBYSUXXDDXIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5/c1-2-11-4-3-5-14(10-11)19-20-18-13-8-6-12(7-9-13)15(16)17/h1,3-10H,(H3,16,17)(H,18,19).
What are the key properties of 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide?
4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide has a molecular weight of 263.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylanilino)diazenyl]benzenecarboximidamide is sourced from PubChem (CID 118687533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).