2-butoxy-1,4-diisocyanatobenzene

C12H12N2O3 — CID 139627431

IUPAC2-butoxy-1,4-diisocyanatobenzene
SMILESCCCCOc1cc(N=C=O)ccc1N=C=O
InChIInChI=1S/C12H12N2O3/c1-2-3-6-17-12-7-10(13-8-15)4-5-11(12)14-9-16/h4-5,7H,2-3,6H2,1H3
InChIKeyUHNCULIWJXKMRY-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.80
Rot. Bonds6

About 2-butoxy-1,4-diisocyanatobenzene

2-butoxy-1,4-diisocyanatobenzene (PubChem CID 139627431) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-butoxy-1,4-diisocyanatobenzene.

Molecular Properties

Compound Name2-butoxy-1,4-diisocyanatobenzene
PubChem CID139627431
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-butoxy-1,4-diisocyanatobenzene
SMILESCCCCOc1cc(N=C=O)ccc1N=C=O
InChIInChI=1S/C12H12N2O3/c1-2-3-6-17-12-7-10(13-8-15)4-5-11(12)14-9-16/h4-5,7H,2-3,6H2,1H3
InChIKeyUHNCULIWJXKMRY-UHFFFAOYSA-N
XLogP2.80
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-[2-[4-isocyanato-3-[2-[methyl(propyl)amino]ethoxy]phenoxy]ethyl]-N-methylpropan-1-amine
CID 58108723
1-dodecoxy-3-isocyanatobenzene
CID 175422934
(2,4-dibutoxyphenyl)iminoazanium
CID 59821708
2-ethoxy-4-isocyanatobenzonitrile
CID 169353655
1-isocyanato-4-octadecylbenzene
CID 89155729
5-[(E)-2-(4-isocyanatophenyl)ethenyl]-1,2,3-tripropoxybenzene
CID 102253109
2,4-diisocyanato-1-methylbenzene;hexane-1,6-diol
CID 161059816
2,4-diisocyanato-1-methylbenzene;2-(2-hydroxyethoxy)ethanol
CID 86733594
pentyl 4-isocyanatobenzoate
CID 169354455
2-butyl-5-isocyanato-1,3-benzodioxole
CID 88538325
4-fluoro-2-isocyanato-1-(3-methoxypropoxy)benzene
CID 169354889
2,4-diisocyanato-1-methylbenzene;hydron
CID 174698071

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1,4-diisocyanatobenzene?
The IUPAC name of 2-butoxy-1,4-diisocyanatobenzene (CID 139627431) is 2-butoxy-1,4-diisocyanatobenzene.
What is the SMILES notation for 2-butoxy-1,4-diisocyanatobenzene?
The canonical SMILES for 2-butoxy-1,4-diisocyanatobenzene is CCCCOc1cc(N=C=O)ccc1N=C=O.
What is the InChIKey of 2-butoxy-1,4-diisocyanatobenzene?
The InChIKey is UHNCULIWJXKMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-2-3-6-17-12-7-10(13-8-15)4-5-11(12)14-9-16/h4-5,7H,2-3,6H2,1H3.
What are the key properties of 2-butoxy-1,4-diisocyanatobenzene?
2-butoxy-1,4-diisocyanatobenzene has a molecular weight of 232.24 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1,4-diisocyanatobenzene is sourced from PubChem (CID 139627431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).