2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane

C14H16N2O4 — CID 6454029

IUPAC2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane
SMILESC1CO1.CC1CO1.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C3H6O.C2H4O/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-3-2-4-3;1-2-3-1/h2-4H,1H3;3H,2H2,1H3;1-2H2
InChIKeyHLAOLBHNYWEARA-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.35
Rot. Bonds2

About 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane

2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane (PubChem CID 6454029) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane.

Molecular Properties

Compound Name2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane
PubChem CID6454029
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane
SMILESC1CO1.CC1CO1.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C3H6O.C2H4O/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-3-2-4-3;1-2-3-1/h2-4H,1H3;3H,2H2,1H3;1-2H2
InChIKeyHLAOLBHNYWEARA-UHFFFAOYSA-N
XLogP2.35
TPSA83.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane?
The IUPAC name of 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane (CID 6454029) is 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane.
What is the SMILES notation for 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane?
The canonical SMILES for 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane is C1CO1.CC1CO1.Cc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane?
The InChIKey is HLAOLBHNYWEARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C3H6O.C2H4O/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-3-2-4-3;1-2-3-1/h2-4H,1H3;3H,2H2,1H3;1-2H2.
What are the key properties of 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane?
2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane has a molecular weight of 276.29 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diisocyanato-1-methylbenzene;2-methyloxirane;oxirane is sourced from PubChem (CID 6454029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).