(3Z)-2-isocyanatohexa-1,3,5-triene

C7H7NO — CID 130457013

IUPAC(3Z)-2-isocyanatohexa-1,3,5-triene
SMILESC=C/C=C\C(=C)N=C=O
InChIInChI=1S/C7H7NO/c1-3-4-5-7(2)8-6-9/h3-5H,1-2H2/b5-4-
InChIKeyOCDVODDYJWSQBB-PLNGDYQASA-N
MW121.14 g/mol
LogP1.58
Rot. Bonds3

About (3Z)-2-isocyanatohexa-1,3,5-triene

(3Z)-2-isocyanatohexa-1,3,5-triene (PubChem CID 130457013) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is (3Z)-2-isocyanatohexa-1,3,5-triene.

Molecular Properties

Compound Name(3Z)-2-isocyanatohexa-1,3,5-triene
PubChem CID130457013
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name(3Z)-2-isocyanatohexa-1,3,5-triene
SMILESC=C/C=C\C(=C)N=C=O
InChIInChI=1S/C7H7NO/c1-3-4-5-7(2)8-6-9/h3-5H,1-2H2/b5-4-
InChIKeyOCDVODDYJWSQBB-PLNGDYQASA-N
XLogP1.58
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.58
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'}

Analyze (3Z)-2-isocyanatohexa-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z)-2-fluoro-5-isocyanatohexa-1,3,5-triene
CID 134331499
2-Isocyanatobuta-1,3-diene
CID 15688719
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
(3E)-3-isocyanato-6-methylhepta-1,3,5-triene
CID 88288464
(2E,4Z,6Z)-3-isocyanatoocta-2,4,6-triene
CID 88941487
(3Z,5E)-5-isocyanatohepta-3,5-dien-1-yne
CID 89207240
(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 (3Z)-2-isocyanatohexa-1,3,5-triene?
The IUPAC name of (3Z)-2-isocyanatohexa-1,3,5-triene (CID 130457013) is (3Z)-2-isocyanatohexa-1,3,5-triene.
What is the SMILES notation for (3Z)-2-isocyanatohexa-1,3,5-triene?
The canonical SMILES for (3Z)-2-isocyanatohexa-1,3,5-triene is C=C/C=C\C(=C)N=C=O.
What is the InChIKey of (3Z)-2-isocyanatohexa-1,3,5-triene?
The InChIKey is OCDVODDYJWSQBB-PLNGDYQASA-N. The full InChI is InChI=1S/C7H7NO/c1-3-4-5-7(2)8-6-9/h3-5H,1-2H2/b5-4-.
What are the key properties of (3Z)-2-isocyanatohexa-1,3,5-triene?
(3Z)-2-isocyanatohexa-1,3,5-triene has a molecular weight of 121.14 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-isocyanatohexa-1,3,5-triene is sourced from PubChem (CID 130457013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).