1,2-bis(4-isocyanatobutyl)benzene

C16H20N2O2 — CID 22719328

IUPAC1,2-bis(4-isocyanatobutyl)benzene
SMILESO=C=NCCCCc1ccccc1CCCCN=C=O
InChIInChI=1S/C16H20N2O2/c19-13-17-11-5-3-9-15-7-1-2-8-16(15)10-4-6-12-18-14-20/h1-2,7-8H,3-6,9-12H2
InChIKeyYCFNKSOIDNKUIO-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.00
Rot. Bonds10

About 1,2-bis(4-isocyanatobutyl)benzene

1,2-bis(4-isocyanatobutyl)benzene (PubChem CID 22719328) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1,2-bis(4-isocyanatobutyl)benzene.

Molecular Properties

Compound Name1,2-bis(4-isocyanatobutyl)benzene
PubChem CID22719328
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1,2-bis(4-isocyanatobutyl)benzene
SMILESO=C=NCCCCc1ccccc1CCCCN=C=O
InChIInChI=1S/C16H20N2O2/c19-13-17-11-5-3-9-15-7-1-2-8-16(15)10-4-6-12-18-14-20/h1-2,7-8H,3-6,9-12H2
InChIKeyYCFNKSOIDNKUIO-UHFFFAOYSA-N
XLogP3.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
10-isocyanatodecoxybenzene
CID 18431201
1-(3-isocyanatopropyl)pyrene
CID 10850703
10-isocyanato-1-phenyldecan-1-ol
CID 155127886
9,9-bis(3-isocyanatopropyl)fluorene
CID 19819910
2-(isocyanatomethyl)phenol
CID 89330095
1-[2,3-bis(2-isocyanatoethyl)phenyl]sulfanyl-2,3-bis(2-isocyanatoethyl)benzene
CID 175008156
1-bromo-3-(3-isocyanatopropyl)benzene
CID 84800325
1-decyl-2-isocyanatobenzene
CID 22218784
1-isocyanato-2-(6-isocyanatohexylsulfanyl)benzene
CID 3018679
1,3-diisocyanatopropane;isocyanic acid
CID 174386092

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-isocyanatobutyl)benzene?
The IUPAC name of 1,2-bis(4-isocyanatobutyl)benzene (CID 22719328) is 1,2-bis(4-isocyanatobutyl)benzene.
What is the SMILES notation for 1,2-bis(4-isocyanatobutyl)benzene?
The canonical SMILES for 1,2-bis(4-isocyanatobutyl)benzene is O=C=NCCCCc1ccccc1CCCCN=C=O.
What is the InChIKey of 1,2-bis(4-isocyanatobutyl)benzene?
The InChIKey is YCFNKSOIDNKUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-13-17-11-5-3-9-15-7-1-2-8-16(15)10-4-6-12-18-14-20/h1-2,7-8H,3-6,9-12H2.
What are the key properties of 1,2-bis(4-isocyanatobutyl)benzene?
1,2-bis(4-isocyanatobutyl)benzene has a molecular weight of 272.35 g/mol, XLogP of 3.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-isocyanatobutyl)benzene is sourced from PubChem (CID 22719328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).