(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C14H21N — CID 58555286

IUPAC(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)(C)CC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-13(2,15-5)9-10-6-7-11-8-12(10)14(11,3)4/h6,11-12H,7-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyXEBWUBUOJKIKNQ-VXGBXAGGSA-N
MW203.33 g/mol
LogP4.07
Rot. Bonds2

About (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 58555286) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID58555286
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILES[C-]#[N+]C(C)(C)CC1=CC[C@@H]2C[C@H]1C2(C)C
InChIInChI=1S/C14H21N/c1-13(2,15-5)9-10-6-7-11-8-12(10)14(11,3)4/h6,11-12H,7-9H2,1-4H3/t11-,12-/m1/s1
InChIKeyXEBWUBUOJKIKNQ-VXGBXAGGSA-N
XLogP4.07
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.07
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'}

Analyze (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
2,6,6-Trimethylbicyclo[3.1.1]hept-2-en-1-amine
CID 90960121
1-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)cyclopropanamine
CID 85397238
(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
CID 164666388
2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)-N,N-dimethylethanamine
CID 546908
4-(2-Isocyano-6-methylhept-5-en-2-yl)-1-methylcyclohexene
CID 74051626
2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-N,N-dimethylethanamine
CID 92235638
(1S,4aR,7S)-7-(2-isocyanopropan-2-yl)-1,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 101602478
(1S,2S,5S)-4,6,6-trimethyl-2-prop-2-enylbicyclo[3.1.1]hept-3-en-2-amine
CID 11528495
(1R,2S,5R)-4,6,6-trimethyl-2-prop-2-enylbicyclo[3.1.1]hept-3-en-2-amine
CID 51014120
4-(5-Isocyano-5-methylhexan-2-yl)-1-methylcyclohexene
CID 58555311
(1S,5R)-2-(3-isocyano-3-methylbutyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 59350072

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 58555286) is (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is [C-]#[N+]C(C)(C)CC1=CC[C@@H]2C[C@H]1C2(C)C.
What is the InChIKey of (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is XEBWUBUOJKIKNQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H21N/c1-13(2,15-5)9-10-6-7-11-8-12(10)14(11,3)4/h6,11-12H,7-9H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
(1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 203.33 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(2-isocyano-2-methylpropyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 58555286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).