1,3-diisocyanato-2-prop-1-en-2-ylbenzene

C11H8N2O2 — CID 175136640

IUPAC1,3-diisocyanato-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C11H8N2O2/c1-8(2)11-9(12-6-14)4-3-5-10(11)13-7-15/h3-5H,1H2,2H3
InChIKeyOYOORRPANDRUPD-UHFFFAOYSA-N
MW200.20 g/mol
LogP2.65
Rot. Bonds3

About 1,3-diisocyanato-2-prop-1-en-2-ylbenzene

1,3-diisocyanato-2-prop-1-en-2-ylbenzene (PubChem CID 175136640) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 1,3-diisocyanato-2-prop-1-en-2-ylbenzene.

Molecular Properties

Compound Name1,3-diisocyanato-2-prop-1-en-2-ylbenzene
PubChem CID175136640
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name1,3-diisocyanato-2-prop-1-en-2-ylbenzene
SMILESC=C(C)c1c(N=C=O)cccc1N=C=O
InChIInChI=1S/C11H8N2O2/c1-8(2)11-9(12-6-14)4-3-5-10(11)13-7-15/h3-5H,1H2,2H3
InChIKeyOYOORRPANDRUPD-UHFFFAOYSA-N
XLogP2.65
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
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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Related Compounds

1,2-diisocyanatobenzene;ethene
CID 159765986
(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
CID 15109973
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
benzene;1,2-diisocyanatobenzene
CID 159551146
1,2,3-tris(prop-1-en-2-yl)benzene diisocyanate
CID 23452776
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,3-diisocyanato-2-propylbenzene
CID 141450228
2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
CID 87324900
1-isocyanato-3-(1-isocyanatoethenyl)-2-[(Z)-prop-1-enyl]benzene
CID 163527348
1-(2-isocyanatopropan-2-yl)-3-methyl-2-prop-1-en-2-ylbenzene
CID 141253273
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-ethyl-2-isocyanatobenzene
CID 583486

Frequently Asked Questions

What is the IUPAC name of 1,3-diisocyanato-2-prop-1-en-2-ylbenzene?
The IUPAC name of 1,3-diisocyanato-2-prop-1-en-2-ylbenzene (CID 175136640) is 1,3-diisocyanato-2-prop-1-en-2-ylbenzene.
What is the SMILES notation for 1,3-diisocyanato-2-prop-1-en-2-ylbenzene?
The canonical SMILES for 1,3-diisocyanato-2-prop-1-en-2-ylbenzene is C=C(C)c1c(N=C=O)cccc1N=C=O.
What is the InChIKey of 1,3-diisocyanato-2-prop-1-en-2-ylbenzene?
The InChIKey is OYOORRPANDRUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2/c1-8(2)11-9(12-6-14)4-3-5-10(11)13-7-15/h3-5H,1H2,2H3.
What are the key properties of 1,3-diisocyanato-2-prop-1-en-2-ylbenzene?
1,3-diisocyanato-2-prop-1-en-2-ylbenzene has a molecular weight of 200.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanato-2-prop-1-en-2-ylbenzene is sourced from PubChem (CID 175136640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).