1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene

C14H17NO — CID 57206517

IUPAC1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1C(C)(C)CN=C=O
InChIInChI=1S/C14H17NO/c1-11(2)12-7-5-6-8-13(12)14(3,4)9-15-10-16/h5-8H,1,9H2,2-4H3
InChIKeyCGDUMZCWIHYXHV-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.33
Rot. Bonds4

About 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene

1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene (PubChem CID 57206517) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene
PubChem CID57206517
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1ccccc1C(C)(C)CN=C=O
InChIInChI=1S/C14H17NO/c1-11(2)12-7-5-6-8-13(12)14(3,4)9-15-10-16/h5-8H,1,9H2,2-4H3
InChIKeyCGDUMZCWIHYXHV-UHFFFAOYSA-N
XLogP3.33
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.33
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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Related Compounds

Phenethyl isocyanate
CID 160602
Bis(isocyanatomethyl)benzene
CID 3035160
(S)-(-)-1-Phenylethyl isocyanate
CID 2724173
1-(Isocyanatomethyl)-2-methylbenzene
CID 2733386
(R)-(+)-1-Phenylethyl isocyanate
CID 7018262
[1-(2-Methylphenyl)cyclohexyl]methanamine
CID 28937830
(2-Isocyanatocyclopropyl)benzene
CID 582709
3-Methylbenzyl isocyanate
CID 2733387
3-Phenylpropyl isocyanate
CID 3427666
4-Phenylbutyl isocyanate
CID 15932353
3,3-Diphenylpropyl isocyanate
CID 21193598
trans-2-Phenylcyclopropyl isocyanate
CID 255285

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene (CID 57206517) is 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene is C=C(C)c1ccccc1C(C)(C)CN=C=O.
What is the InChIKey of 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene?
The InChIKey is CGDUMZCWIHYXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-11(2)12-7-5-6-8-13(12)14(3,4)9-15-10-16/h5-8H,1,9H2,2-4H3.
What are the key properties of 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene?
1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene has a molecular weight of 215.30 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanato-2-methylpropan-2-yl)-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 57206517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).