1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane

C30H28N8O8 — CID 160975512

IUPAC1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
SMILESO=C=NCCCCCCN=C=O.O=C=NCCCCN=C=O.O=C=Nc1ccc(N=C=O)cc1.O=C=Nc1cccc(N=C=O)c1
InChIInChI=1S/2C8H4N2O2.C8H12N2O2.C6H8N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-5-9-7-2-1-3-8(4-7)10-6-12;11-7-9-5-3-1-2-4-6-10-8-12;9-5-7-3-1-2-4-8-6-10/h2*1-4H;1-6H2;1-4H2
InChIKeySYUSWCAFPCEEGZ-UHFFFAOYSA-N
MW628.60 g/mol
LogP4.90
Rot. Bonds16

About 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane

1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane (PubChem CID 160975512) has the molecular formula C30H28N8O8 and a molecular weight of 628.60 g/mol. Its IUPAC name is 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane.

Molecular Properties

Compound Name1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
PubChem CID160975512
Molecular FormulaC30H28N8O8
Molecular Weight628.60 g/mol
Exact Mass628.20
IUPAC Name1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane
SMILESO=C=NCCCCCCN=C=O.O=C=NCCCCN=C=O.O=C=Nc1ccc(N=C=O)cc1.O=C=Nc1cccc(N=C=O)c1
InChIInChI=1S/2C8H4N2O2.C8H12N2O2.C6H8N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-5-9-7-2-1-3-8(4-7)10-6-12;11-7-9-5-3-1-2-4-6-10-8-12;9-5-7-3-1-2-4-8-6-10/h2*1-4H;1-6H2;1-4H2
InChIKeySYUSWCAFPCEEGZ-UHFFFAOYSA-N
XLogP4.90
TPSA235.44 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.60
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane?
The IUPAC name of 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane (CID 160975512) is 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane.
What is the SMILES notation for 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane?
The canonical SMILES for 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane is O=C=NCCCCCCN=C=O.O=C=NCCCCN=C=O.O=C=Nc1ccc(N=C=O)cc1.O=C=Nc1cccc(N=C=O)c1.
What is the InChIKey of 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane?
The InChIKey is SYUSWCAFPCEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H4N2O2.C8H12N2O2.C6H8N2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;11-5-9-7-2-1-3-8(4-7)10-6-12;11-7-9-5-3-1-2-4-6-10-8-12;9-5-7-3-1-2-4-8-6-10/h2*1-4H;1-6H2;1-4H2.
What are the key properties of 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane?
1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane has a molecular weight of 628.60 g/mol, XLogP of 4.90, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatobenzene;1,4-diisocyanatobenzene;1,4-diisocyanatobutane;1,6-diisocyanatohexane is sourced from PubChem (CID 160975512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).