benzene;1,2-diisocyanatobenzene

C14H10N2O2 — CID 159551146

IUPACbenzene;1,2-diisocyanatobenzene
SMILESO=C=Nc1ccccc1N=C=O.c1ccccc1
InChIInChI=1S/C8H4N2O2.C6H6/c11-5-9-7-3-1-2-4-8(7)10-6-12;1-2-4-6-5-3-1/h1-4H;1-6H
InChIKeyMFKDIJMJJSGTHT-UHFFFAOYSA-N
MW238.25 g/mol
LogP3.31
Rot. Bonds2

About benzene;1,2-diisocyanatobenzene

benzene;1,2-diisocyanatobenzene (PubChem CID 159551146) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is benzene;1,2-diisocyanatobenzene.

Molecular Properties

Compound Namebenzene;1,2-diisocyanatobenzene
PubChem CID159551146
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Namebenzene;1,2-diisocyanatobenzene
SMILESO=C=Nc1ccccc1N=C=O.c1ccccc1
InChIInChI=1S/C8H4N2O2.C6H6/c11-5-9-7-3-1-2-4-8(7)10-6-12;1-2-4-6-5-3-1/h1-4H;1-6H
InChIKeyMFKDIJMJJSGTHT-UHFFFAOYSA-N
XLogP3.31
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 53.31
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
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
1-isocyanato-2-(2-isocyanatophenyl)benzene
CID 15935085
1,4-diisocyanatonaphthalene
CID 11948529
(15N)isocyanatobenzene
CID 71309417
1-isocyanato-2,3-diphenylbenzene
CID 154092434
CID 22752957
CID 22752957
1-ethyl-2-isocyanatobenzene
CID 583486
(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
1,3-diisocyanato-2-[(E)-2-phenylethenyl]benzene
CID 135122501
1-isocyanato-2-(trifluoromethyl)benzene
CID 16794
(2,3-diisocyanatophenyl)-phenyldiazene
CID 141212321

Frequently Asked Questions

What is the IUPAC name of benzene;1,2-diisocyanatobenzene?
The IUPAC name of benzene;1,2-diisocyanatobenzene (CID 159551146) is benzene;1,2-diisocyanatobenzene.
What is the SMILES notation for benzene;1,2-diisocyanatobenzene?
The canonical SMILES for benzene;1,2-diisocyanatobenzene is O=C=Nc1ccccc1N=C=O.c1ccccc1.
What is the InChIKey of benzene;1,2-diisocyanatobenzene?
The InChIKey is MFKDIJMJJSGTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O2.C6H6/c11-5-9-7-3-1-2-4-8(7)10-6-12;1-2-4-6-5-3-1/h1-4H;1-6H.
What are the key properties of benzene;1,2-diisocyanatobenzene?
benzene;1,2-diisocyanatobenzene has a molecular weight of 238.25 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,2-diisocyanatobenzene is sourced from PubChem (CID 159551146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).