1,2-diisocyanatobenzene;1,4-diisocyanatobenzene

C16H8N4O4 — CID 160659088

IUPAC1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
SMILESO=C=Nc1ccc(N=C=O)cc1.O=C=Nc1ccccc1N=C=O
InChIInChI=1S/2C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-5-9-7-3-1-2-4-8(7)10-6-12/h2*1-4H
InChIKeyRLKXLRSBHQAEDK-UHFFFAOYSA-N
MW320.26 g/mol
LogP3.24
Rot. Bonds4

About 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene

1,2-diisocyanatobenzene;1,4-diisocyanatobenzene (PubChem CID 160659088) has the molecular formula C16H8N4O4 and a molecular weight of 320.26 g/mol. Its IUPAC name is 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene.

Molecular Properties

Compound Name1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
PubChem CID160659088
Molecular FormulaC16H8N4O4
Molecular Weight320.26 g/mol
Exact Mass320.05
IUPAC Name1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
SMILESO=C=Nc1ccc(N=C=O)cc1.O=C=Nc1ccccc1N=C=O
InChIInChI=1S/2C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-5-9-7-3-1-2-4-8(7)10-6-12/h2*1-4H
InChIKeyRLKXLRSBHQAEDK-UHFFFAOYSA-N
XLogP3.24
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

benzene;1,2-diisocyanatobenzene
CID 159551146
1,2-diisocyanatobenzene;ethene
CID 159765986
(15N)isocyanatobenzene
CID 71309417
CID 22752957
CID 22752957
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
1-isocyanato-2-[2-(4-isocyanatophenyl)ethenyl]benzene
CID 54482360
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
isocyanatobenzene;methylsulfanylmethane
CID 160823908
bis(4-isocyanatophenyl)-diphenylsilane
CID 13249367
1,4-diisocyanatonaphthalene
CID 11948529

Frequently Asked Questions

What is the IUPAC name of 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene?
The IUPAC name of 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene (CID 160659088) is 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene.
What is the SMILES notation for 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene?
The canonical SMILES for 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene is O=C=Nc1ccc(N=C=O)cc1.O=C=Nc1ccccc1N=C=O.
What is the InChIKey of 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene?
The InChIKey is RLKXLRSBHQAEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-5-9-7-3-1-2-4-8(7)10-6-12/h2*1-4H.
What are the key properties of 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene?
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene has a molecular weight of 320.26 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanatobenzene;1,4-diisocyanatobenzene is sourced from PubChem (CID 160659088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).