buta-1,3-diene;2,4-diisocyanato-1-methylbenzene

C13H12N2O2 — CID 170852250

IUPACbuta-1,3-diene;2,4-diisocyanato-1-methylbenzene
SMILESC=CC=C.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C4H6/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-3-4-2/h2-4H,1H3;3-4H,1-2H2
InChIKeyOXSOXSOIKUFNGV-UHFFFAOYSA-N
MW228.25 g/mol
LogP3.29
Rot. Bonds3

About buta-1,3-diene;2,4-diisocyanato-1-methylbenzene

buta-1,3-diene;2,4-diisocyanato-1-methylbenzene (PubChem CID 170852250) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is buta-1,3-diene;2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Namebuta-1,3-diene;2,4-diisocyanato-1-methylbenzene
PubChem CID170852250
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namebuta-1,3-diene;2,4-diisocyanato-1-methylbenzene
SMILESC=CC=C.Cc1ccc(N=C=O)cc1N=C=O
InChIInChI=1S/C9H6N2O2.C4H6/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-3-4-2/h2-4H,1H3;3-4H,1-2H2
InChIKeyOXSOXSOIKUFNGV-UHFFFAOYSA-N
XLogP3.29
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 53.29
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2,4-diisocyanato-1-methylbenzene?
The IUPAC name of buta-1,3-diene;2,4-diisocyanato-1-methylbenzene (CID 170852250) is buta-1,3-diene;2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for buta-1,3-diene;2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for buta-1,3-diene;2,4-diisocyanato-1-methylbenzene is C=CC=C.Cc1ccc(N=C=O)cc1N=C=O.
What is the InChIKey of buta-1,3-diene;2,4-diisocyanato-1-methylbenzene?
The InChIKey is OXSOXSOIKUFNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C4H6/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;1-3-4-2/h2-4H,1H3;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2,4-diisocyanato-1-methylbenzene?
buta-1,3-diene;2,4-diisocyanato-1-methylbenzene has a molecular weight of 228.25 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 170852250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).