2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid

C12H10N4O4 — CID 175972190

IUPAC2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
SMILESCc1cc(N=C=O)cc(C)c1N=C=O.N=C=O.N=C=O
InChIInChI=1S/C10H8N2O2.2CHNO/c1-7-3-9(11-5-13)4-8(2)10(7)12-6-14;2*2-1-3/h3-4H,1-2H3;2*2H
InChIKeyDZJBQYKKPNWPED-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.04
Rot. Bonds2

About 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid

2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid (PubChem CID 175972190) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid.

Molecular Properties

Compound Name2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
PubChem CID175972190
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid
SMILESCc1cc(N=C=O)cc(C)c1N=C=O.N=C=O.N=C=O
InChIInChI=1S/C10H8N2O2.2CHNO/c1-7-3-9(11-5-13)4-8(2)10(7)12-6-14;2*2-1-3/h3-4H,1-2H3;2*2H
InChIKeyDZJBQYKKPNWPED-UHFFFAOYSA-N
XLogP2.04
TPSA140.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.04
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 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid?
The IUPAC name of 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid (CID 175972190) is 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid.
What is the SMILES notation for 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid?
The canonical SMILES for 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid is Cc1cc(N=C=O)cc(C)c1N=C=O.N=C=O.N=C=O.
What is the InChIKey of 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid?
The InChIKey is DZJBQYKKPNWPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2.2CHNO/c1-7-3-9(11-5-13)4-8(2)10(7)12-6-14;2*2-1-3/h3-4H,1-2H3;2*2H.
What are the key properties of 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid?
2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid has a molecular weight of 274.24 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanato-1,3-dimethylbenzene;isocyanic acid is sourced from PubChem (CID 175972190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).