2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene

C10H8N2O2 — CID 21225490

IUPAC2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
SMILESCc1ccc(CN=C=O)cc1N=C=O
InChIInChI=1S/C10H8N2O2/c1-8-2-3-9(5-11-6-13)4-10(8)12-7-14/h2-4H,5H2,1H3
InChIKeyIHYDRUJXMGSQDX-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.80
Rot. Bonds3

About 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene

2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene (PubChem CID 21225490) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene.

Molecular Properties

Compound Name2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
PubChem CID21225490
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene
SMILESCc1ccc(CN=C=O)cc1N=C=O
InChIInChI=1S/C10H8N2O2/c1-8-2-3-9(5-11-6-13)4-10(8)12-7-14/h2-4H,5H2,1H3
InChIKeyIHYDRUJXMGSQDX-UHFFFAOYSA-N
XLogP1.80
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene?
The IUPAC name of 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene (CID 21225490) is 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene.
What is the SMILES notation for 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene?
The canonical SMILES for 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene is Cc1ccc(CN=C=O)cc1N=C=O.
What is the InChIKey of 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene?
The InChIKey is IHYDRUJXMGSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-8-2-3-9(5-11-6-13)4-10(8)12-7-14/h2-4H,5H2,1H3.
What are the key properties of 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene?
2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene has a molecular weight of 188.19 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-4-(isocyanatomethyl)-1-methylbenzene is sourced from PubChem (CID 21225490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).