1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate

C17H18N2O2-2 — CID 23452776

IUPAC1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate
SMILESC=C(C)c1cccc(C(=C)C)c1C(=C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C15H18.2CNO/c1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;2*2-1-3/h7-9H,1,3,5H2,2,4,6H3;;/q;2*-1
InChIKeyJBQXCJDRVACTIO-UHFFFAOYSA-N
MW282.34 g/mol
LogP4.57
Rot. Bonds3

About 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate

1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate (PubChem CID 23452776) has the molecular formula C17H18N2O2-2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate.

Molecular Properties

Compound Name1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate
PubChem CID23452776
Molecular FormulaC17H18N2O2-2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate
SMILESC=C(C)c1cccc(C(=C)C)c1C(=C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C15H18.2CNO/c1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;2*2-1-3/h7-9H,1,3,5H2,2,4,6H3;;/q;2*-1
InChIKeyJBQXCJDRVACTIO-UHFFFAOYSA-N
XLogP4.57
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 54.57
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

2,3-bis(prop-1-en-2-yl)phenol
CID 68747547
1,2,3,4-tetrakis(prop-1-en-2-yl)benzene
CID 19429816
2-hydroxy-3-prop-1-en-2-ylbenzoic acid
CID 11423898
1,2-bis(prop-1-en-2-yl)benzene;hydrogen peroxide
CID 175029396
lithium 1,2-bis(prop-1-en-2-yl)benzene
CID 22717015
1,3-diisocyanato-2-prop-1-en-2-ylbenzene
CID 175136640
azane;1-prop-1-en-2-ylnaphthalene
CID 122612227
1,2-bis(prop-1-en-2-yl)benzene;propane
CID 142274191
2-propan-2-yl-1,3-bis(prop-1-en-2-yl)benzene
CID 141209236
3-prop-1-en-2-ylbenzene-1,2-diamine
CID 19760771
actinium;2-prop-1-en-2-ylphenol
CID 20669246
1,2-bis(prop-1-en-2-yl)benzene;1,4-xylene
CID 143494216

Frequently Asked Questions

What is the IUPAC name of 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate?
The IUPAC name of 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate (CID 23452776) is 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate.
What is the SMILES notation for 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate?
The canonical SMILES for 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate is C=C(C)c1cccc(C(=C)C)c1C(=C)C.[N-]=C=O.[N-]=C=O.
What is the InChIKey of 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate?
The InChIKey is JBQXCJDRVACTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18.2CNO/c1-10(2)13-8-7-9-14(11(3)4)15(13)12(5)6;2*2-1-3/h7-9H,1,3,5H2,2,4,6H3;;/q;2*-1.
What are the key properties of 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate?
1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate has a molecular weight of 282.34 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate is sourced from PubChem (CID 23452776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).