2-isocyanatopenta-2,3-diene

C6H7NO — CID 134915163

IUPAC2-isocyanatopenta-2,3-diene
SMILESCC=C=C(C)N=C=O
InChIInChI=1S/C6H7NO/c1-3-4-6(2)7-5-8/h3H,1-2H3
InChIKeyWCNJDUQBHQXBTO-UHFFFAOYSA-N
MW109.13 g/mol
LogP1.40
Rot. Bonds1

About 2-isocyanatopenta-2,3-diene

2-isocyanatopenta-2,3-diene (PubChem CID 134915163) has the molecular formula C6H7NO and a molecular weight of 109.13 g/mol. Its IUPAC name is 2-isocyanatopenta-2,3-diene.

Molecular Properties

Compound Name2-isocyanatopenta-2,3-diene
PubChem CID134915163
Molecular FormulaC6H7NO
Molecular Weight109.13 g/mol
Exact Mass109.05
IUPAC Name2-isocyanatopenta-2,3-diene
SMILESCC=C=C(C)N=C=O
InChIInChI=1S/C6H7NO/c1-3-4-6(2)7-5-8/h3H,1-2H3
InChIKeyWCNJDUQBHQXBTO-UHFFFAOYSA-N
XLogP1.40
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 51.40
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanatopenta-2,3-diene?
The IUPAC name of 2-isocyanatopenta-2,3-diene (CID 134915163) is 2-isocyanatopenta-2,3-diene.
What is the SMILES notation for 2-isocyanatopenta-2,3-diene?
The canonical SMILES for 2-isocyanatopenta-2,3-diene is CC=C=C(C)N=C=O.
What is the InChIKey of 2-isocyanatopenta-2,3-diene?
The InChIKey is WCNJDUQBHQXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7NO/c1-3-4-6(2)7-5-8/h3H,1-2H3.
What are the key properties of 2-isocyanatopenta-2,3-diene?
2-isocyanatopenta-2,3-diene has a molecular weight of 109.13 g/mol, XLogP of 1.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanatopenta-2,3-diene is sourced from PubChem (CID 134915163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).