3-(2-isocyanopropan-2-yl)cyclohexene

C10H15N — CID 59350190

IUPAC3-(2-isocyanopropan-2-yl)cyclohexene
SMILES[C-]#[N+]C(C)(C)C1C=CCCC1
InChIInChI=1S/C10H15N/c1-10(2,11-3)9-7-5-4-6-8-9/h5,7,9H,4,6,8H2,1-2H3
InChIKeyLHUJZDOREQFHBM-UHFFFAOYSA-N
MW149.24 g/mol
LogP3.04
Rot. Bonds1

About 3-(2-isocyanopropan-2-yl)cyclohexene

3-(2-isocyanopropan-2-yl)cyclohexene (PubChem CID 59350190) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3-(2-isocyanopropan-2-yl)cyclohexene.

Molecular Properties

Compound Name3-(2-isocyanopropan-2-yl)cyclohexene
PubChem CID59350190
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3-(2-isocyanopropan-2-yl)cyclohexene
SMILES[C-]#[N+]C(C)(C)C1C=CCCC1
InChIInChI=1S/C10H15N/c1-10(2,11-3)9-7-5-4-6-8-9/h5,7,9H,4,6,8H2,1-2H3
InChIKeyLHUJZDOREQFHBM-UHFFFAOYSA-N
XLogP3.04
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-isocyanopropan-2-yl)cyclohexene?
The IUPAC name of 3-(2-isocyanopropan-2-yl)cyclohexene (CID 59350190) is 3-(2-isocyanopropan-2-yl)cyclohexene.
What is the SMILES notation for 3-(2-isocyanopropan-2-yl)cyclohexene?
The canonical SMILES for 3-(2-isocyanopropan-2-yl)cyclohexene is [C-]#[N+]C(C)(C)C1C=CCCC1.
What is the InChIKey of 3-(2-isocyanopropan-2-yl)cyclohexene?
The InChIKey is LHUJZDOREQFHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-10(2,11-3)9-7-5-4-6-8-9/h5,7,9H,4,6,8H2,1-2H3.
What are the key properties of 3-(2-isocyanopropan-2-yl)cyclohexene?
3-(2-isocyanopropan-2-yl)cyclohexene has a molecular weight of 149.24 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isocyanopropan-2-yl)cyclohexene is sourced from PubChem (CID 59350190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).