1-isocyanato-4-(1-isocyanatoethyl)benzene

C10H8N2O2 — CID 22025760

IUPAC1-isocyanato-4-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C10H8N2O2/c1-8(11-6-13)9-2-4-10(5-3-9)12-7-14/h2-5,8H,1H3
InChIKeyJDVGUTQQCHTCMZ-UHFFFAOYSA-N
MW188.19 g/mol
LogP2.05
Rot. Bonds3

About 1-isocyanato-4-(1-isocyanatoethyl)benzene

1-isocyanato-4-(1-isocyanatoethyl)benzene (PubChem CID 22025760) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 1-isocyanato-4-(1-isocyanatoethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(1-isocyanatoethyl)benzene
PubChem CID22025760
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name1-isocyanato-4-(1-isocyanatoethyl)benzene
SMILESCC(N=C=O)c1ccc(N=C=O)cc1
InChIInChI=1S/C10H8N2O2/c1-8(11-6-13)9-2-4-10(5-3-9)12-7-14/h2-5,8H,1H3
InChIKeyJDVGUTQQCHTCMZ-UHFFFAOYSA-N
XLogP2.05
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(1-isocyanatoethyl)benzene?
The IUPAC name of 1-isocyanato-4-(1-isocyanatoethyl)benzene (CID 22025760) is 1-isocyanato-4-(1-isocyanatoethyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(1-isocyanatoethyl)benzene?
The canonical SMILES for 1-isocyanato-4-(1-isocyanatoethyl)benzene is CC(N=C=O)c1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(1-isocyanatoethyl)benzene?
The InChIKey is JDVGUTQQCHTCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-8(11-6-13)9-2-4-10(5-3-9)12-7-14/h2-5,8H,1H3.
What are the key properties of 1-isocyanato-4-(1-isocyanatoethyl)benzene?
1-isocyanato-4-(1-isocyanatoethyl)benzene has a molecular weight of 188.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(1-isocyanatoethyl)benzene is sourced from PubChem (CID 22025760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).