1-(1-isocyanatoethenyl)-4-methylbenzene

C10H9NO — CID 117267249

IUPAC1-(1-isocyanatoethenyl)-4-methylbenzene
SMILESC=C(N=C=O)c1ccc(C)cc1
InChIInChI=1S/C10H9NO/c1-8-3-5-10(6-4-8)9(2)11-7-12/h3-6H,2H2,1H3
InChIKeyYVFXIMIVOGWHQJ-UHFFFAOYSA-N
MW159.19 g/mol
LogP2.30
Rot. Bonds2

About 1-(1-isocyanatoethenyl)-4-methylbenzene

1-(1-isocyanatoethenyl)-4-methylbenzene (PubChem CID 117267249) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is 1-(1-isocyanatoethenyl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatoethenyl)-4-methylbenzene
PubChem CID117267249
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name1-(1-isocyanatoethenyl)-4-methylbenzene
SMILESC=C(N=C=O)c1ccc(C)cc1
InChIInChI=1S/C10H9NO/c1-8-3-5-10(6-4-8)9(2)11-7-12/h3-6H,2H2,1H3
InChIKeyYVFXIMIVOGWHQJ-UHFFFAOYSA-N
XLogP2.30
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.30
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-(1-isocyanatoethenyl)-4-methylbenzene?
The IUPAC name of 1-(1-isocyanatoethenyl)-4-methylbenzene (CID 117267249) is 1-(1-isocyanatoethenyl)-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyanatoethenyl)-4-methylbenzene?
The canonical SMILES for 1-(1-isocyanatoethenyl)-4-methylbenzene is C=C(N=C=O)c1ccc(C)cc1.
What is the InChIKey of 1-(1-isocyanatoethenyl)-4-methylbenzene?
The InChIKey is YVFXIMIVOGWHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO/c1-8-3-5-10(6-4-8)9(2)11-7-12/h3-6H,2H2,1H3.
What are the key properties of 1-(1-isocyanatoethenyl)-4-methylbenzene?
1-(1-isocyanatoethenyl)-4-methylbenzene has a molecular weight of 159.19 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethenyl)-4-methylbenzene is sourced from PubChem (CID 117267249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).