(3E)-3-isocyanatopenta-1,3-diene

C6H7NO — CID 21026446

IUPAC(3E)-3-isocyanatopenta-1,3-diene
SMILESC=C/C(=C\C)N=C=O
InChIInChI=1S/C6H7NO/c1-3-6(4-2)7-5-8/h3-4H,1H2,2H3/b6-4+
InChIKeyKOBIDHRDZPWWEQ-GQCTYLIASA-N
MW109.13 g/mol
LogP1.41
Rot. Bonds2

About (3E)-3-isocyanatopenta-1,3-diene

(3E)-3-isocyanatopenta-1,3-diene (PubChem CID 21026446) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is (3E)-3-isocyanatopenta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-isocyanatopenta-1,3-diene
PubChem CID21026446
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name(3E)-3-isocyanatopenta-1,3-diene
SMILESC=C/C(=C\C)N=C=O
InChIInChI=1S/C6H7NO/c1-3-6(4-2)7-5-8/h3-4H,1H2,2H3/b6-4+
InChIKeyKOBIDHRDZPWWEQ-GQCTYLIASA-N
XLogP1.41
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.41
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 (3E)-3-isocyanatopenta-1,3-diene 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
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-3,5-dien-1-yne
CID 89207240
(3Z,5E)-5-isocyanatohepta-1,3,5-triene
CID 117756030

Frequently Asked Questions

What is the IUPAC name of (3E)-3-isocyanatopenta-1,3-diene?
The IUPAC name of (3E)-3-isocyanatopenta-1,3-diene (CID 21026446) is (3E)-3-isocyanatopenta-1,3-diene.
What is the SMILES notation for (3E)-3-isocyanatopenta-1,3-diene?
The canonical SMILES for (3E)-3-isocyanatopenta-1,3-diene is C=C/C(=C\C)N=C=O.
What is the InChIKey of (3E)-3-isocyanatopenta-1,3-diene?
The InChIKey is KOBIDHRDZPWWEQ-GQCTYLIASA-N. The full InChI is InChI=1S/C6H7NO/c1-3-6(4-2)7-5-8/h3-4H,1H2,2H3/b6-4+.
What are the key properties of (3E)-3-isocyanatopenta-1,3-diene?
(3E)-3-isocyanatopenta-1,3-diene has a molecular weight of 109.13 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-isocyanatopenta-1,3-diene is sourced from PubChem (CID 21026446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).