2,4-diisocyanato-1-methylbenzene

C9H6N2O2 — CID 11443

IUPAC2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKeyDVKJHBMWWAPEIU-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.93
Rot. Bonds2

About 2,4-diisocyanato-1-methylbenzene

2,4-diisocyanato-1-methylbenzene (PubChem CID 11443) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene
PubChem CID11443
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3
InChIKeyDVKJHBMWWAPEIU-UHFFFAOYSA-N
XLogP1.93
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.93
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

Toluene 2,6-Diisocyanate
CID 7040
2,4-Diaminotoluene
CID 7261
Diphenylmethane diisocyanate
CID 7570
Bitolylene diisocyanate
CID 7072
4-Methylphenyl isocyanate
CID 69325
1,3-Diisocyanatobenzene
CID 31262
2,4'-Diphenylmethane diisocyanate
CID 62593
3,3'-Dimethyldiphenyl methane-4,4'-diisocyanate
CID 61090
2-Tolyl isocyanate
CID 69194
2-(Trifluoromethyl)phenyl isocyanate
CID 16794
Benzene, 4-isocyanato-1-methyl-2-nitro-
CID 73137
2,5-Dimethylphenyl isocyanate
CID 98605

Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene (CID 11443) is 2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene is Cc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene?
The InChIKey is DVKJHBMWWAPEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13/h2-4H,1H3.
What are the key properties of 2,4-diisocyanato-1-methylbenzene?
2,4-diisocyanato-1-methylbenzene has a molecular weight of 174.16 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 11443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).