1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene

C15H14N4O4 — CID 18769692

IUPAC1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=NCCCCN=C=O
InChIInChI=1S/C9H6N2O2.C6H8N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;9-5-7-3-1-2-4-8-6-10/h2-4H,1H3;1-4H2
InChIKeyMXDLKVLGOYFIKW-UHFFFAOYSA-N
MW314.30 g/mol
LogP2.37
Rot. Bonds7

About 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene

1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene (PubChem CID 18769692) has the molecular formula C15H14N4O4 and a molecular weight of 314.30 g/mol. Its IUPAC name is 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene.

Molecular Properties

Compound Name1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
PubChem CID18769692
Molecular FormulaC15H14N4O4
Molecular Weight314.30 g/mol
Exact Mass314.10
IUPAC Name1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene
SMILESCc1ccc(N=C=O)cc1N=C=O.O=C=NCCCCN=C=O
InChIInChI=1S/C9H6N2O2.C6H8N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;9-5-7-3-1-2-4-8-6-10/h2-4H,1H3;1-4H2
InChIKeyMXDLKVLGOYFIKW-UHFFFAOYSA-N
XLogP2.37
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene?
The IUPAC name of 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene (CID 18769692) is 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene.
What is the SMILES notation for 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene?
The canonical SMILES for 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene is Cc1ccc(N=C=O)cc1N=C=O.O=C=NCCCCN=C=O.
What is the InChIKey of 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene?
The InChIKey is MXDLKVLGOYFIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2.C6H8N2O2/c1-7-2-3-8(10-5-12)4-9(7)11-6-13;9-5-7-3-1-2-4-8-6-10/h2-4H,1H3;1-4H2.
What are the key properties of 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene?
1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene has a molecular weight of 314.30 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diisocyanatobutane;2,4-diisocyanato-1-methylbenzene is sourced from PubChem (CID 18769692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).