1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene

C21H23NO — CID 86591821

IUPAC1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.C=Cc1ccccc1
InChIInChI=1S/C13H15NO.C8H8/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-2-8-6-4-3-5-7-8/h5-8H,1H2,2-4H3;2-7H,1H2
InChIKeyCRRVIXVCQZJTDZ-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.62
Rot. Bonds4

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

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene (PubChem CID 86591821) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene
PubChem CID86591821
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.C=Cc1ccccc1
InChIInChI=1S/C13H15NO.C8H8/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-2-8-6-4-3-5-7-8/h5-8H,1H2,2-4H3;2-7H,1H2
InChIKeyCRRVIXVCQZJTDZ-UHFFFAOYSA-N
XLogP5.62
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.62
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-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene (CID 86591821) is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene is C=C(C)c1cccc(C(C)(C)N=C=O)c1.C=Cc1ccccc1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene?
The InChIKey is CRRVIXVCQZJTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C8H8/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;1-2-8-6-4-3-5-7-8/h5-8H,1H2,2-4H3;2-7H,1H2.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene?
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;styrene has a molecular weight of 305.42 g/mol, XLogP of 5.62, 4 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-prop-1-en-2-ylbenzene;styrene is sourced from PubChem (CID 86591821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).