2,4-diisocyanato-1-methylbenzene;isocyanic acid

C11H8N4O4 — CID 87867376

IUPAC2,4-diisocyanato-1-methylbenzene;isocyanic acid
SMILESCc1ccc(N=C=O)cc1N=C=O.N=C=O.N=C=O
InChIInChI=1S/C9H6N2O2.2CHNO/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;2*2-1-3/h2-4H,1H3;2*2H
InChIKeyUYUSRLXBQPAFBB-UHFFFAOYSA-N
MW260.21 g/mol
LogP1.73
Rot. Bonds2

About 2,4-diisocyanato-1-methylbenzene;isocyanic acid

2,4-diisocyanato-1-methylbenzene;isocyanic acid (PubChem CID 87867376) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;isocyanic acid.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;isocyanic acid
PubChem CID87867376
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name2,4-diisocyanato-1-methylbenzene;isocyanic acid
SMILESCc1ccc(N=C=O)cc1N=C=O.N=C=O.N=C=O
InChIInChI=1S/C9H6N2O2.2CHNO/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;2*2-1-3/h2-4H,1H3;2*2H
InChIKeyUYUSRLXBQPAFBB-UHFFFAOYSA-N
XLogP1.73
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 51.73
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;isocyanic acid?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;isocyanic acid (CID 87867376) is 2,4-diisocyanato-1-methylbenzene;isocyanic acid.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;isocyanic acid?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;isocyanic acid is Cc1ccc(N=C=O)cc1N=C=O.N=C=O.N=C=O.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;isocyanic acid?
The InChIKey is UYUSRLXBQPAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.2CHNO/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;2*2-1-3/h2-4H,1H3;2*2H.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;isocyanic acid?
2,4-diisocyanato-1-methylbenzene;isocyanic acid has a molecular weight of 260.21 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;isocyanic acid is sourced from PubChem (CID 87867376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).