(2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile

C13H17IN2 — CID 118457796

IUPAC(2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile
SMILESC=C/C(C#N)=C\CC(/C=C/CCC)=C\NI
InChIInChI=1S/C13H17IN2/c1-3-5-6-7-13(11-16-14)9-8-12(4-2)10-15/h4,6-8,11,16H,2-3,5,9H2,1H3/b7-6+,12-8+,13-11-
InChIKeyHTROXGKXBSCPLM-AHAVFDCHSA-N
MW328.20 g/mol
LogP4.19
Rot. Bonds7

About (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile

(2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile (PubChem CID 118457796) has the molecular formula C13H17IN2 and a molecular weight of 328.20 g/mol. Its IUPAC name is (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile.

Molecular Properties

Compound Name(2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile
PubChem CID118457796
Molecular FormulaC13H17IN2
Molecular Weight328.20 g/mol
Exact Mass328.04
IUPAC Name(2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile
SMILESC=C/C(C#N)=C\CC(/C=C/CCC)=C\NI
InChIInChI=1S/C13H17IN2/c1-3-5-6-7-13(11-16-14)9-8-12(4-2)10-15/h4,6-8,11,16H,2-3,5,9H2,1H3/b7-6+,12-8+,13-11-
InChIKeyHTROXGKXBSCPLM-AHAVFDCHSA-N
XLogP4.19
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.20
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile?
The IUPAC name of (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile (CID 118457796) is (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile.
What is the SMILES notation for (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile?
The canonical SMILES for (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile is C=C/C(C#N)=C\CC(/C=C/CCC)=C\NI.
What is the InChIKey of (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile?
The InChIKey is HTROXGKXBSCPLM-AHAVFDCHSA-N. The full InChI is InChI=1S/C13H17IN2/c1-3-5-6-7-13(11-16-14)9-8-12(4-2)10-15/h4,6-8,11,16H,2-3,5,9H2,1H3/b7-6+,12-8+,13-11-.
What are the key properties of (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile?
(2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile has a molecular weight of 328.20 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5E,6E)-2-ethenyl-5-[(iodoamino)methylidene]deca-2,6-dienenitrile is sourced from PubChem (CID 118457796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).