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

C14H16N2O2 — CID 87222174

IUPAC1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.N=C=O
InChIInChI=1S/C13H15NO.CHNO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;2-1-3/h5-8H,1H2,2-4H3;2H
InChIKeyWHLZCBSFMFNXAA-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.19
Rot. Bonds3

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

1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid (PubChem CID 87222174) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
PubChem CID87222174
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid
SMILESC=C(C)c1cccc(C(C)(C)N=C=O)c1.N=C=O
InChIInChI=1S/C13H15NO.CHNO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;2-1-3/h5-8H,1H2,2-4H3;2H
InChIKeyWHLZCBSFMFNXAA-UHFFFAOYSA-N
XLogP3.19
TPSA70.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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;isocyanic acid?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid (CID 87222174) is 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid is C=C(C)c1cccc(C(C)(C)N=C=O)c1.N=C=O.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid?
The InChIKey is WHLZCBSFMFNXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.CHNO/c1-10(2)11-6-5-7-12(8-11)13(3,4)14-9-15;2-1-3/h5-8H,1H2,2-4H3;2H.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid?
1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid has a molecular weight of 244.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-isocyanatopropan-2-yl)-3-prop-1-en-2-ylbenzene;isocyanic acid is sourced from PubChem (CID 87222174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).