(2E,4Z)-2-isocyanatohexa-2,4-diene

C7H9NO — CID 126629279

IUPAC(2E,4Z)-2-isocyanatohexa-2,4-diene
SMILESC/C=C\C=C(/C)N=C=O
InChIInChI=1S/C7H9NO/c1-3-4-5-7(2)8-6-9/h3-5H,1-2H3/b4-3-,7-5+
InChIKeyMZLXQIGUBZHFPS-QVXLNCAUSA-N
MW123.15 g/mol
LogP1.80
Rot. Bonds2

About (2E,4Z)-2-isocyanatohexa-2,4-diene

(2E,4Z)-2-isocyanatohexa-2,4-diene (PubChem CID 126629279) has the molecular formula C7H9NO and a molecular weight of 123.15 g/mol. Its IUPAC name is (2E,4Z)-2-isocyanatohexa-2,4-diene.

Molecular Properties

Compound Name(2E,4Z)-2-isocyanatohexa-2,4-diene
PubChem CID126629279
Molecular FormulaC7H9NO
Molecular Weight123.15 g/mol
Exact Mass123.07
IUPAC Name(2E,4Z)-2-isocyanatohexa-2,4-diene
SMILESC/C=C\C=C(/C)N=C=O
InChIInChI=1S/C7H9NO/c1-3-4-5-7(2)8-6-9/h3-5H,1-2H3/b4-3-,7-5+
InChIKeyMZLXQIGUBZHFPS-QVXLNCAUSA-N
XLogP1.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.15
LogP ≤ 51.80
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)-2-fluoro-5-isocyanatohexa-1,3,5-triene
CID 134331499
2-Lithiophenylisocyanate
CID 129860987
(3E)-3-isocyanatopenta-1,3-diene
CID 21026446
Isocyanatobenzene;rubidium(1+)
CID 57742395
Isocyanatobenzene;yttrium
CID 59873620
3-Isocyanatopenta-1,3-diene
CID 73734444
2-Isocyanatobut-2-ene
CID 86211755
(3E)-3-isocyanato-6-methylhepta-1,3,5-triene
CID 88288464
(3Z,5E)-2-chloro-5-isocyanatohepta-1,3,5-triene
CID 88578460
(2E,4Z,6Z)-3-isocyanatoocta-2,4,6-triene
CID 88941487
(3Z,5E)-5-isocyanatohepta-1,3,5-triene
CID 117756030
(3E,5Z)-4-isocyanatohepta-1,3,5-triene
CID 117766449

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-isocyanatohexa-2,4-diene?
The IUPAC name of (2E,4Z)-2-isocyanatohexa-2,4-diene (CID 126629279) is (2E,4Z)-2-isocyanatohexa-2,4-diene.
What is the SMILES notation for (2E,4Z)-2-isocyanatohexa-2,4-diene?
The canonical SMILES for (2E,4Z)-2-isocyanatohexa-2,4-diene is C/C=C\C=C(/C)N=C=O.
What is the InChIKey of (2E,4Z)-2-isocyanatohexa-2,4-diene?
The InChIKey is MZLXQIGUBZHFPS-QVXLNCAUSA-N. The full InChI is InChI=1S/C7H9NO/c1-3-4-5-7(2)8-6-9/h3-5H,1-2H3/b4-3-,7-5+.
What are the key properties of (2E,4Z)-2-isocyanatohexa-2,4-diene?
(2E,4Z)-2-isocyanatohexa-2,4-diene has a molecular weight of 123.15 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-isocyanatohexa-2,4-diene is sourced from PubChem (CID 126629279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).