(2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene

C7H8ClNO — CID 143202369

IUPAC(2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene
SMILESC/C(Cl)=C\C=C(/C)N=C=O
InChIInChI=1S/C7H8ClNO/c1-6(8)3-4-7(2)9-5-10/h3-4H,1-2H3/b6-3+,7-4+
InChIKeyQAHUBJQDBJZJQR-XOKGJFMYSA-N
MW157.60 g/mol
LogP2.37
Rot. Bonds2

About (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene

(2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene (PubChem CID 143202369) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene
PubChem CID143202369
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name(2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene
SMILESC/C(Cl)=C\C=C(/C)N=C=O
InChIInChI=1S/C7H8ClNO/c1-6(8)3-4-7(2)9-5-10/h3-4H,1-2H3/b6-3+,7-4+
InChIKeyQAHUBJQDBJZJQR-XOKGJFMYSA-N
XLogP2.37
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 52.37
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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Related Compounds

(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene
CID 88578460
6-Isocyanatohepta-1,3,5-triene
CID 123665155
2-Isocyanatohexa-2,4-diene
CID 124021819
(2E,4Z)-2-isocyanatohexa-2,4-diene
CID 126629279
N-[(1E,3E)-1-chloro-4-isocyanatopenta-1,3-dienyl]methanimine
CID 134361316
(3Z,5E)-6-isocyanatohepta-1,3,5-triene
CID 138550172
(2E,4Z)-3-isocyanatohexa-2,4-diene
CID 141885547
(2E,4E,6E)-5-chloro-3-isocyanatoocta-2,4,6-triene
CID 142143168
(3Z)-2-chloro-5-isocyanatohexa-1,3,5-triene
CID 163700469

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene?
The IUPAC name of (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene (CID 143202369) is (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene.
What is the SMILES notation for (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene?
The canonical SMILES for (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene is C/C(Cl)=C\C=C(/C)N=C=O.
What is the InChIKey of (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene?
The InChIKey is QAHUBJQDBJZJQR-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H8ClNO/c1-6(8)3-4-7(2)9-5-10/h3-4H,1-2H3/b6-3+,7-4+.
What are the key properties of (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene?
(2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene has a molecular weight of 157.60 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-chloro-5-isocyanatohexa-2,4-diene is sourced from PubChem (CID 143202369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).