(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene

C9H10ClNO — CID 142143168

IUPAC(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene
SMILESC/C=C/C(Cl)=C\C(=C/C)N=C=O
InChIInChI=1S/C9H10ClNO/c1-3-5-8(10)6-9(4-2)11-7-12/h3-6H,1-2H3/b5-3+,8-6+,9-4+
InChIKeyHDUCKZFPYMCMBE-YWAHRSDFSA-N
MW183.64 g/mol
LogP2.92
Rot. Bonds3

About (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene

(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene (PubChem CID 142143168) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene
PubChem CID142143168
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene
SMILESC/C=C/C(Cl)=C\C(=C/C)N=C=O
InChIInChI=1S/C9H10ClNO/c1-3-5-8(10)6-9(4-2)11-7-12/h3-6H,1-2H3/b5-3+,8-6+,9-4+
InChIKeyHDUCKZFPYMCMBE-YWAHRSDFSA-N
XLogP2.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene?
The IUPAC name of (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene (CID 142143168) is (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene.
What is the SMILES notation for (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene?
The canonical SMILES for (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene is C/C=C/C(Cl)=C\C(=C/C)N=C=O.
What is the InChIKey of (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene?
The InChIKey is HDUCKZFPYMCMBE-YWAHRSDFSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-3-5-8(10)6-9(4-2)11-7-12/h3-6H,1-2H3/b5-3+,8-6+,9-4+.
What are the key properties of (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene?
(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene has a molecular weight of 183.64 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene is sourced from PubChem (CID 142143168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).