4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane

C12H18N2O2 — CID 87127073

IUPAC4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane
SMILESCC1(CCCN=C=O)CCC(N=C=O)CC1
InChIInChI=1S/C12H18N2O2/c1-12(5-2-8-13-9-15)6-3-11(4-7-12)14-10-16/h11H,2-8H2,1H3
InChIKeyAFTYIUMONFJXLF-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.39
Rot. Bonds5

About 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane

4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane (PubChem CID 87127073) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane.

Molecular Properties

Compound Name4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane
PubChem CID87127073
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane
SMILESCC1(CCCN=C=O)CCC(N=C=O)CC1
InChIInChI=1S/C12H18N2O2/c1-12(5-2-8-13-9-15)6-3-11(4-7-12)14-10-16/h11H,2-8H2,1H3
InChIKeyAFTYIUMONFJXLF-UHFFFAOYSA-N
XLogP2.39
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane?
The IUPAC name of 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane (CID 87127073) is 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane.
What is the SMILES notation for 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane?
The canonical SMILES for 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane is CC1(CCCN=C=O)CCC(N=C=O)CC1.
What is the InChIKey of 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane?
The InChIKey is AFTYIUMONFJXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(5-2-8-13-9-15)6-3-11(4-7-12)14-10-16/h11H,2-8H2,1H3.
What are the key properties of 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane?
4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane has a molecular weight of 222.29 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-1-(3-isocyanatopropyl)-1-methylcyclohexane is sourced from PubChem (CID 87127073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).