1,2-diisocyanatobenzene;ethene

C10H8N2O2 — CID 159765986

IUPAC1,2-diisocyanatobenzene;ethene
SMILESC=C.O=C=Nc1ccccc1N=C=O
InChIInChI=1S/C8H4N2O2.C2H4/c11-5-9-7-3-1-2-4-8(7)10-6-12;1-2/h1-4H;1-2H2
InChIKeyNFMUODNBRAVFPP-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.42
Rot. Bonds2

About 1,2-diisocyanatobenzene;ethene

1,2-diisocyanatobenzene;ethene (PubChem CID 159765986) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1,2-diisocyanatobenzene;ethene.

Molecular Properties

Compound Name1,2-diisocyanatobenzene;ethene
PubChem CID159765986
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name1,2-diisocyanatobenzene;ethene
SMILESC=C.O=C=Nc1ccccc1N=C=O
InChIInChI=1S/C8H4N2O2.C2H4/c11-5-9-7-3-1-2-4-8(7)10-6-12;1-2/h1-4H;1-2H2
InChIKeyNFMUODNBRAVFPP-UHFFFAOYSA-N
XLogP2.42
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.42
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzene;1,2-diisocyanatobenzene
CID 159551146
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,4-diisocyanatonaphthalene
CID 11948529
1-ethyl-2-isocyanatobenzene
CID 583486
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
1,3-diisocyanato-2-prop-1-en-2-ylbenzene
CID 175136640
2-isocyanatobenzamide
CID 86757594
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230
2-(2,6-diisocyanatophenyl)sulfonyl-1,3-diisocyanatobenzene
CID 87324900
1-isocyanato-2-prop-2-enoxybenzene
CID 20727496

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanatobenzene;ethene?
The IUPAC name of 1,2-diisocyanatobenzene;ethene (CID 159765986) is 1,2-diisocyanatobenzene;ethene.
What is the SMILES notation for 1,2-diisocyanatobenzene;ethene?
The canonical SMILES for 1,2-diisocyanatobenzene;ethene is C=C.O=C=Nc1ccccc1N=C=O.
What is the InChIKey of 1,2-diisocyanatobenzene;ethene?
The InChIKey is NFMUODNBRAVFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2.C2H4/c11-5-9-7-3-1-2-4-8(7)10-6-12;1-2/h1-4H;1-2H2.
What are the key properties of 1,2-diisocyanatobenzene;ethene?
1,2-diisocyanatobenzene;ethene has a molecular weight of 188.19 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatobenzene;ethene is sourced from PubChem (CID 159765986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).