1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene

C23H22N4O4 — CID 88508511

IUPAC1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene
SMILESCCCCC(N=C=O)c1cccc(N=C=O)c1.O=C=NCCc1ccc(N=C=O)cc1
InChIInChI=1S/C13H14N2O2.C10H8N2O2/c1-2-3-7-13(15-10-17)11-5-4-6-12(8-11)14-9-16;13-7-11-6-5-9-1-3-10(4-2-9)12-8-14/h4-6,8,13H,2-3,7H2,1H3;1-4H,5-6H2
InChIKeyOYWQFJLPTCKHCH-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.75
Rot. Bonds10

About 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene

1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene (PubChem CID 88508511) has the molecular formula C23H22N4O4 and a molecular weight of 418.45 g/mol. Its IUPAC name is 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene
PubChem CID88508511
Molecular FormulaC23H22N4O4
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene
SMILESCCCCC(N=C=O)c1cccc(N=C=O)c1.O=C=NCCc1ccc(N=C=O)cc1
InChIInChI=1S/C13H14N2O2.C10H8N2O2/c1-2-3-7-13(15-10-17)11-5-4-6-12(8-11)14-9-16;13-7-11-6-5-9-1-3-10(4-2-9)12-8-14/h4-6,8,13H,2-3,7H2,1H3;1-4H,5-6H2
InChIKeyOYWQFJLPTCKHCH-UHFFFAOYSA-N
XLogP4.75
TPSA117.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene?
The IUPAC name of 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene (CID 88508511) is 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene?
The canonical SMILES for 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene is CCCCC(N=C=O)c1cccc(N=C=O)c1.O=C=NCCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene?
The InChIKey is OYWQFJLPTCKHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2.C10H8N2O2/c1-2-3-7-13(15-10-17)11-5-4-6-12(8-11)14-9-16;13-7-11-6-5-9-1-3-10(4-2-9)12-8-14/h4-6,8,13H,2-3,7H2,1H3;1-4H,5-6H2.
What are the key properties of 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene?
1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene has a molecular weight of 418.45 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(2-isocyanatoethyl)benzene;1-isocyanato-3-(1-isocyanatopentyl)benzene is sourced from PubChem (CID 88508511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).