1-isocyanato-2-prop-2-enoxybenzene

C10H9NO2 — CID 20727496

IUPAC1-isocyanato-2-prop-2-enoxybenzene
SMILESC=CCOc1ccccc1N=C=O
InChIInChI=1S/C10H9NO2/c1-2-7-13-10-6-4-3-5-9(10)11-8-12/h2-6H,1,7H2
InChIKeyJOKQQXIRLOJMEA-UHFFFAOYSA-N
MW175.19 g/mol
LogP2.22
Rot. Bonds4

About 1-isocyanato-2-prop-2-enoxybenzene

1-isocyanato-2-prop-2-enoxybenzene (PubChem CID 20727496) has the molecular formula C10H9NO2 and a molecular weight of 175.19 g/mol. Its IUPAC name is 1-isocyanato-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-isocyanato-2-prop-2-enoxybenzene
PubChem CID20727496
Molecular FormulaC10H9NO2
Molecular Weight175.19 g/mol
Exact Mass175.06
IUPAC Name1-isocyanato-2-prop-2-enoxybenzene
SMILESC=CCOc1ccccc1N=C=O
InChIInChI=1S/C10H9NO2/c1-2-7-13-10-6-4-3-5-9(10)11-8-12/h2-6H,1,7H2
InChIKeyJOKQQXIRLOJMEA-UHFFFAOYSA-N
XLogP2.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-isocyanato-3-phenoxy-2-prop-2-enylbenzene
CID 88668442
1,2-diisocyanatobenzene;ethene
CID 159765986
1-isocyanato-4-prop-2-enoxybenzene
CID 11137637
1-isocyanato-2-(trifluoromethoxy)benzene
CID 608953
1-isocyanato-2-methyl-4-prop-2-enoxybenzene
CID 88534620
benzene;1,2-diisocyanatobenzene
CID 159551146
1-prop-2-enoxy-2-[(2-prop-2-enoxyphenyl)methoxymethyl]benzene
CID 102306683
CID 54342981
CID 54342981
bis(2-prop-2-enoxyphenyl)methanone
CID 54013636
2-prop-2-enoxybenzenesulfonamide
CID 13321757
N-[2-(3-methoxyprop-1-ynyl)cyclopenten-1-yl]-N'-(2-prop-2-enoxyphenyl)methanediimine
CID 10946768
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-prop-2-enoxybenzene?
The IUPAC name of 1-isocyanato-2-prop-2-enoxybenzene (CID 20727496) is 1-isocyanato-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-isocyanato-2-prop-2-enoxybenzene?
The canonical SMILES for 1-isocyanato-2-prop-2-enoxybenzene is C=CCOc1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-prop-2-enoxybenzene?
The InChIKey is JOKQQXIRLOJMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO2/c1-2-7-13-10-6-4-3-5-9(10)11-8-12/h2-6H,1,7H2.
What are the key properties of 1-isocyanato-2-prop-2-enoxybenzene?
1-isocyanato-2-prop-2-enoxybenzene has a molecular weight of 175.19 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-prop-2-enoxybenzene is sourced from PubChem (CID 20727496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).