1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene

C13H15NO — CID 117290193

IUPAC1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1C1(N=C=O)CC1
InChIInChI=1S/C13H15NO/c1-10(2)11-5-3-4-6-12(11)13(7-8-13)14-9-15/h3-6,10H,7-8H2,1-2H3
InChIKeyDLPKWBURDTZKKE-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.13
Rot. Bonds3

About 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene

1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene (PubChem CID 117290193) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
PubChem CID117290193
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
SMILESCC(C)c1ccccc1C1(N=C=O)CC1
InChIInChI=1S/C13H15NO/c1-10(2)11-5-3-4-6-12(11)13(7-8-13)14-9-15/h3-6,10H,7-8H2,1-2H3
InChIKeyDLPKWBURDTZKKE-UHFFFAOYSA-N
XLogP3.13
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.13
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-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene (CID 117290193) is 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene is CC(C)c1ccccc1C1(N=C=O)CC1.
What is the InChIKey of 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
The InChIKey is DLPKWBURDTZKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10(2)11-5-3-4-6-12(11)13(7-8-13)14-9-15/h3-6,10H,7-8H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene?
1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene has a molecular weight of 201.27 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene is sourced from PubChem (CID 117290193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).