1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene

C13H15NO — CID 87530897

IUPAC1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C13H15NO/c1-4-6-11-7-5-8-12(9-11)13(2,3)14-10-15/h4-9H,1-3H3/b6-4-
InChIKeyKYBXGKUOVVFENK-XQRVVYSFSA-N
MW201.27 g/mol
LogP3.29
Rot. Bonds3

About 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene

1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene (PubChem CID 87530897) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene.

Molecular Properties

Compound Name1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
PubChem CID87530897
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene
SMILESC/C=C\c1cccc(C(C)(C)N=C=O)c1
InChIInChI=1S/C13H15NO/c1-4-6-11-7-5-8-12(9-11)13(2,3)14-10-15/h4-9H,1-3H3/b6-4-
InChIKeyKYBXGKUOVVFENK-XQRVVYSFSA-N
XLogP3.29
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 ≤ 53.29
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-[(Z)-prop-1-enyl]benzene?
The IUPAC name of 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene (CID 87530897) is 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene.
What is the SMILES notation for 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene?
The canonical SMILES for 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene is C/C=C\c1cccc(C(C)(C)N=C=O)c1.
What is the InChIKey of 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene?
The InChIKey is KYBXGKUOVVFENK-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H15NO/c1-4-6-11-7-5-8-12(9-11)13(2,3)14-10-15/h4-9H,1-3H3/b6-4-.
What are the key properties of 1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene?
1-(2-isocyanatopropan-2-yl)-3-[(Z)-prop-1-enyl]benzene has a molecular weight of 201.27 g/mol, XLogP of 3.29, 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-[(Z)-prop-1-enyl]benzene is sourced from PubChem (CID 87530897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).