1-isocyanato-2-(1-isocyanatohexyl)benzene

C14H16N2O2 — CID 54403522

IUPAC1-isocyanato-2-(1-isocyanatohexyl)benzene
SMILESCCCCCC(N=C=O)c1ccccc1N=C=O
InChIInChI=1S/C14H16N2O2/c1-2-3-4-8-13(15-10-17)12-7-5-6-9-14(12)16-11-18/h5-7,9,13H,2-4,8H2,1H3
InChIKeyVPCAWYQOZBYNBS-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.61
Rot. Bonds7

About 1-isocyanato-2-(1-isocyanatohexyl)benzene

1-isocyanato-2-(1-isocyanatohexyl)benzene (PubChem CID 54403522) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-isocyanato-2-(1-isocyanatohexyl)benzene.

Molecular Properties

Compound Name1-isocyanato-2-(1-isocyanatohexyl)benzene
PubChem CID54403522
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-isocyanato-2-(1-isocyanatohexyl)benzene
SMILESCCCCCC(N=C=O)c1ccccc1N=C=O
InChIInChI=1S/C14H16N2O2/c1-2-3-4-8-13(15-10-17)12-7-5-6-9-14(12)16-11-18/h5-7,9,13H,2-4,8H2,1H3
InChIKeyVPCAWYQOZBYNBS-UHFFFAOYSA-N
XLogP3.61
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.61
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

2-(1-isocyanatopentyl)phenol
CID 155127952
2-(1-isocyanatobutyl)phenol
CID 155128075
2-butyl-1,3-diisocyanatobenzene
CID 87259034
1-ethyl-2-hexyl-3-isocyanatobenzene
CID 88782236
1-dec-1-ynyl-2-isocyanatobenzene
CID 101208885
1-ethyl-2-isocyanatobenzene
CID 583486
2-[2-(diaminomethylideneamino)phenyl]henicosanoic acid
CID 69479694
1-isothiocyanatoundecylbenzene
CID 118524912
benzene;1,2-diisocyanatobenzene
CID 159551146
1,3-diisocyanato-2-propylbenzene
CID 141450228
1,2-diisocyanatobenzene;ethene
CID 159765986
1-(1-isocyanatoethyl)-2-propylbenzene
CID 105443728

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-(1-isocyanatohexyl)benzene?
The IUPAC name of 1-isocyanato-2-(1-isocyanatohexyl)benzene (CID 54403522) is 1-isocyanato-2-(1-isocyanatohexyl)benzene.
What is the SMILES notation for 1-isocyanato-2-(1-isocyanatohexyl)benzene?
The canonical SMILES for 1-isocyanato-2-(1-isocyanatohexyl)benzene is CCCCCC(N=C=O)c1ccccc1N=C=O.
What is the InChIKey of 1-isocyanato-2-(1-isocyanatohexyl)benzene?
The InChIKey is VPCAWYQOZBYNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-4-8-13(15-10-17)12-7-5-6-9-14(12)16-11-18/h5-7,9,13H,2-4,8H2,1H3.
What are the key properties of 1-isocyanato-2-(1-isocyanatohexyl)benzene?
1-isocyanato-2-(1-isocyanatohexyl)benzene has a molecular weight of 244.29 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-(1-isocyanatohexyl)benzene is sourced from PubChem (CID 54403522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).