benzene;diisocyanate;hydrobromide

C8H7BrN2O2-2 — CID 22675997

IUPACbenzene;diisocyanate;hydrobromide
SMILESBr.[N-]=C=O.[N-]=C=O.c1ccccc1
InChIInChI=1S/C6H6.2CNO.BrH/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;;;1H/q;2*-1;
InChIKeyJZPOGVUGUUSSHW-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.05
Rot. Bonds

About benzene;diisocyanate;hydrobromide

benzene;diisocyanate;hydrobromide (PubChem CID 22675997) has the molecular formula C8H7BrN2O2-2 and a molecular weight of 243.06 g/mol. Its IUPAC name is benzene;diisocyanate;hydrobromide.

Molecular Properties

Compound Namebenzene;diisocyanate;hydrobromide
PubChem CID22675997
Molecular FormulaC8H7BrN2O2-2
Molecular Weight243.06 g/mol
Exact Mass241.97
IUPAC Namebenzene;diisocyanate;hydrobromide
SMILESBr.[N-]=C=O.[N-]=C=O.c1ccccc1
InChIInChI=1S/C6H6.2CNO.BrH/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;;;1H/q;2*-1;
InChIKeyJZPOGVUGUUSSHW-UHFFFAOYSA-N
XLogP2.05
TPSA78.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.05
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

cobalt;hydrogen peroxide;isocyanate
CID 175093503
benzene;ethanol;diisocyanate
CID 22675996
CID 159379523
CID 159379523
CID 18764448
CID 18764448
dicesium diisocyanate
CID 158783329
sulfane isocyanate
CID 23503952
zirconium(4+) tetraisocyanate
CID 161118534
ruthenium(1+) isocyanate
CID 150299846
azane isocyanate
CID 22114493
cerium(3+) triisocyanate
CID 141389401
iron(2+);tetrakis(pyridine);diisocyanate
CID 173040902
benzhydrylbenzene triisocyanate
CID 21225664

Frequently Asked Questions

What is the IUPAC name of benzene;diisocyanate;hydrobromide?
The IUPAC name of benzene;diisocyanate;hydrobromide (CID 22675997) is benzene;diisocyanate;hydrobromide.
What is the SMILES notation for benzene;diisocyanate;hydrobromide?
The canonical SMILES for benzene;diisocyanate;hydrobromide is Br.[N-]=C=O.[N-]=C=O.c1ccccc1.
What is the InChIKey of benzene;diisocyanate;hydrobromide?
The InChIKey is JZPOGVUGUUSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.2CNO.BrH/c1-2-4-6-5-3-1;2*2-1-3;/h1-6H;;;1H/q;2*-1;.
What are the key properties of benzene;diisocyanate;hydrobromide?
benzene;diisocyanate;hydrobromide has a molecular weight of 243.06 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;diisocyanate;hydrobromide is sourced from PubChem (CID 22675997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).