4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene

C13H18N2O2 — CID 87553576

IUPAC4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene
SMILESCC(CCN=C=O)C1CC=C(CN=C=O)CC1
InChIInChI=1S/C13H18N2O2/c1-11(6-7-14-9-16)13-4-2-12(3-5-13)8-15-10-17/h2,11,13H,3-8H2,1H3
InChIKeyPKUSIQSAAIDJEI-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.41
Rot. Bonds6

About 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene

4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene (PubChem CID 87553576) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene.

Molecular Properties

Compound Name4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene
PubChem CID87553576
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene
SMILESCC(CCN=C=O)C1CC=C(CN=C=O)CC1
InChIInChI=1S/C13H18N2O2/c1-11(6-7-14-9-16)13-4-2-12(3-5-13)8-15-10-17/h2,11,13H,3-8H2,1H3
InChIKeyPKUSIQSAAIDJEI-UHFFFAOYSA-N
XLogP2.41
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.41
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene?
The IUPAC name of 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene (CID 87553576) is 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene.
What is the SMILES notation for 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene?
The canonical SMILES for 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene is CC(CCN=C=O)C1CC=C(CN=C=O)CC1.
What is the InChIKey of 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene?
The InChIKey is PKUSIQSAAIDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-11(6-7-14-9-16)13-4-2-12(3-5-13)8-15-10-17/h2,11,13H,3-8H2,1H3.
What are the key properties of 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene?
4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene has a molecular weight of 234.30 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanatobutan-2-yl)-1-(isocyanatomethyl)cyclohexene is sourced from PubChem (CID 87553576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).