(2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron

C10H8FeN4O3 — CID 11066103

IUPAC(2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron
SMILESCC(/C=C\C=C\C#N)N=[N+]=[N-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H8N4.3CO.Fe/c1-7(10-11-9)5-3-2-4-6-8;3*1-2;/h2-5,7H,1H3;;;;/b4-2+,5-3-;;;;
InChIKeyFBNVOBPORPTNQC-GKZHBAEDSA-N
MW288.04 g/mol
LogP2.21
Rot. Bonds3

About (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron

(2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron (PubChem CID 11066103) has the molecular formula C10H8FeN4O3 and a molecular weight of 288.04 g/mol. Its IUPAC name is (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron.

Molecular Properties

Compound Name(2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron
PubChem CID11066103
Molecular FormulaC10H8FeN4O3
Molecular Weight288.04 g/mol
Exact Mass287.99
IUPAC Name(2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron
SMILESCC(/C=C\C=C\C#N)N=[N+]=[N-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe]
InChIInChI=1S/C7H8N4.3CO.Fe/c1-7(10-11-9)5-3-2-4-6-8;3*1-2;/h2-5,7H,1H3;;;;/b4-2+,5-3-;;;;
InChIKeyFBNVOBPORPTNQC-GKZHBAEDSA-N
XLogP2.21
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.04
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron?
The IUPAC name of (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron (CID 11066103) is (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron.
What is the SMILES notation for (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron?
The canonical SMILES for (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron is CC(/C=C\C=C\C#N)N=[N+]=[N-].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe].
What is the InChIKey of (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron?
The InChIKey is FBNVOBPORPTNQC-GKZHBAEDSA-N. The full InChI is InChI=1S/C7H8N4.3CO.Fe/c1-7(10-11-9)5-3-2-4-6-8;3*1-2;/h2-5,7H,1H3;;;;/b4-2+,5-3-;;;;.
What are the key properties of (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron?
(2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron has a molecular weight of 288.04 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-azidohepta-2,4-dienenitrile;carbon monoxide;iron is sourced from PubChem (CID 11066103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).