1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene

C14H17NO — CID 141253273

IUPAC1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)cccc1C(C)(C)N=C=O
InChIInChI=1S/C14H17NO/c1-10(2)13-11(3)7-6-8-12(13)14(4,5)15-9-16/h6-8H,1H2,2-5H3
InChIKeyFXXCDKAFKBLNKX-UHFFFAOYSA-N
MW215.30 g/mol
LogP3.60
Rot. Bonds3

About 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene

1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene (PubChem CID 141253273) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene
PubChem CID141253273
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(C)cccc1C(C)(C)N=C=O
InChIInChI=1S/C14H17NO/c1-10(2)13-11(3)7-6-8-12(13)14(4,5)15-9-16/h6-8H,1H2,2-5H3
InChIKeyFXXCDKAFKBLNKX-UHFFFAOYSA-N
XLogP3.60
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.60
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

1,2-bis(2-isocyanatopropan-2-yl)benzene;propane
CID 161448729
1-fluoro-2-(2-isocyanatopropan-2-yl)-3-methylbenzene
CID 164643462
1-chloro-2-(2-isocyanatopropan-2-yl)benzene
CID 82076084
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
CID 87222174
1,3-diisocyanato-2-prop-1-en-2-ylbenzene
CID 175136640
2-(2-isocyanatopropan-2-yl)-N,N-dimethylaniline
CID 83806205
1-bromo-3-methyl-2-prop-1-en-2-ylbenzene
CID 139505974
ethane;1-ethenyl-3-methyl-2-prop-1-en-2-ylbenzene
CID 144517802
1-(2-isocyanatopropan-2-yl)-2-methoxy-3-methylsulfanylbenzene
CID 105499471
ethane;1-fluoro-3-methyl-2-prop-1-en-2-ylbenzene
CID 163302643
(3-methyl-2-prop-1-en-2-ylphenyl)-oxoazanium hydroxide
CID 162333349
1,3-dimethyl-2-(4-methylpenta-1,3-dien-2-yl)benzene
CID 174000600

Frequently Asked Questions

What is the IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene (CID 141253273) is 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene is C=C(C)c1c(C)cccc1C(C)(C)N=C=O.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene?
The InChIKey is FXXCDKAFKBLNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-10(2)13-11(3)7-6-8-12(13)14(4,5)15-9-16/h6-8H,1H2,2-5H3.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene?
1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene has a molecular weight of 215.30 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 141253273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).