1-isocyanatoethenylbenzene

C9H7NO — CID 57311615

IUPAC1-isocyanatoethenylbenzene
SMILESC=C(N=C=O)c1ccccc1
InChIInChI=1S/C9H7NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6H,1H2
InChIKeyNQIZNHDGRIBUIQ-UHFFFAOYSA-N
MW145.16 g/mol
LogP1.99
Rot. Bonds2

About 1-isocyanatoethenylbenzene

1-isocyanatoethenylbenzene (PubChem CID 57311615) has the molecular formula C9H7NO and a molecular weight of 145.16 g/mol. Its IUPAC name is 1-isocyanatoethenylbenzene.

Molecular Properties

Compound Name1-isocyanatoethenylbenzene
PubChem CID57311615
Molecular FormulaC9H7NO
Molecular Weight145.16 g/mol
Exact Mass145.05
IUPAC Name1-isocyanatoethenylbenzene
SMILESC=C(N=C=O)c1ccccc1
InChIInChI=1S/C9H7NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6H,1H2
InChIKeyNQIZNHDGRIBUIQ-UHFFFAOYSA-N
XLogP1.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 51.99
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 1-isocyanatoethenylbenzene?
The IUPAC name of 1-isocyanatoethenylbenzene (CID 57311615) is 1-isocyanatoethenylbenzene.
What is the SMILES notation for 1-isocyanatoethenylbenzene?
The canonical SMILES for 1-isocyanatoethenylbenzene is C=C(N=C=O)c1ccccc1.
What is the InChIKey of 1-isocyanatoethenylbenzene?
The InChIKey is NQIZNHDGRIBUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO/c1-8(10-7-11)9-5-3-2-4-6-9/h2-6H,1H2.
What are the key properties of 1-isocyanatoethenylbenzene?
1-isocyanatoethenylbenzene has a molecular weight of 145.16 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatoethenylbenzene is sourced from PubChem (CID 57311615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).