3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H5I2N7O2 — CID 169342726

IUPAC3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(I)cc([N+](=O)[O-])cc1I)c1nn[nH]n1
InChIInChI=1S/C10H5I2N7O2/c11-7-1-6(19(20)21)2-8(12)9(7)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14H,(H,15,16,17,18)
InChIKeyZIXLUVZGQDQORT-UHFFFAOYSA-N
MW509.01 g/mol
LogP2.29
Rot. Bonds4

About 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342726) has the molecular formula C10H5I2N7O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342726
Molecular FormulaC10H5I2N7O2
Molecular Weight509.01 g/mol
Exact Mass508.86
IUPAC Name3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1c(I)cc([N+](=O)[O-])cc1I)c1nn[nH]n1
InChIInChI=1S/C10H5I2N7O2/c11-7-1-6(19(20)21)2-8(12)9(7)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14H,(H,15,16,17,18)
InChIKeyZIXLUVZGQDQORT-UHFFFAOYSA-N
XLogP2.29
TPSA133.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.01
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342726) is 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1c(I)cc([N+](=O)[O-])cc1I)c1nn[nH]n1.
What is the InChIKey of 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is ZIXLUVZGQDQORT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5I2N7O2/c11-7-1-6(19(20)21)2-8(12)9(7)14-4-5(3-13)10-15-17-18-16-10/h1-2,4,14H,(H,15,16,17,18).
What are the key properties of 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 509.01 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).