3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H5BrI2N6 — CID 169343741

IUPAC3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(I)cc(Br)cc1I)c1nn[nH]n1
InChIInChI=1S/C10H5BrI2N6/c11-6-1-7(12)9(8(13)2-6)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,16,17,18,19)
InChIKeyFQEPGYHSFRUBJC-UHFFFAOYSA-N
MW542.90 g/mol
LogP3.15
Rot. Bonds3

About 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169343741) has the molecular formula C10H5BrI2N6 and a molecular weight of 542.90 g/mol. Its IUPAC name is 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169343741
Molecular FormulaC10H5BrI2N6
Molecular Weight542.90 g/mol
Exact Mass541.78
IUPAC Name3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(I)cc(Br)cc1I)c1nn[nH]n1
InChIInChI=1S/C10H5BrI2N6/c11-6-1-7(12)9(8(13)2-6)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,16,17,18,19)
InChIKeyFQEPGYHSFRUBJC-UHFFFAOYSA-N
XLogP3.15
TPSA90.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.90
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169343741) is 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(I)cc(Br)cc1I)c1nn[nH]n1.
What is the InChIKey of 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FQEPGYHSFRUBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrI2N6/c11-6-1-7(12)9(8(13)2-6)15-4-5(3-14)10-16-18-19-17-10/h1-2,4,15H,(H,16,17,18,19).
What are the key properties of 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 542.90 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-diiodoanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169343741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).