(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene

C11H17N — CID 164666388

IUPAC(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
SMILES[C-]#[N+]C(C)(C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C11H17N/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-3H3/t10-/m1/s1
InChIKeyLZQRUVGGAGRQFS-SNVBAGLBSA-N
MW163.26 g/mol
LogP3.43
Rot. Bonds1

About (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene

(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene (PubChem CID 164666388) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene.

Molecular Properties

Compound Name(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
PubChem CID164666388
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene
SMILES[C-]#[N+]C(C)(C)[C@@H]1CC=C(C)CC1
InChIInChI=1S/C11H17N/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-3H3/t10-/m1/s1
InChIKeyLZQRUVGGAGRQFS-SNVBAGLBSA-N
XLogP3.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.43
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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Related Compounds

(4R)-4-(2-isothiocyanatopropan-2-yl)-1-methylcyclohexene
CID 90670640
(1Z,4Z)-7Alphah-11-Aminogermacra-1(10),4-Diene
CID 11276079
(2S)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 11390413
3-Cyclohexene-1-methanamine, alpha,alpha,4-trimethyl-
CID 547150
N-[(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]methanimine
CID 15173163
(4R)-4-[(2S)-2-isocyano-6-methylhept-5-en-2-yl]-1-methylcyclohexene
CID 24179110
2-[(1R,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-amine
CID 162850210
(S)-2-(4-Methylcyclohex-3-en-1-yl)propan-2-amine
CID 15736831
1-Methyl-4-(propan-2-yl)cyclohex-3-en-1-amine
CID 129834359
(4S)-4-(2-azidopropan-2-yl)-1-methylcyclohexene
CID 135030611
(2R)-6-methyl-2-[(1R)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-amine
CID 14658574
2-[(1R)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-amine
CID 90938286

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene?
The IUPAC name of (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene (CID 164666388) is (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene.
What is the SMILES notation for (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene?
The canonical SMILES for (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene is [C-]#[N+]C(C)(C)[C@@H]1CC=C(C)CC1.
What is the InChIKey of (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene?
The InChIKey is LZQRUVGGAGRQFS-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H17N/c1-9-5-7-10(8-6-9)11(2,3)12-4/h5,10H,6-8H2,1-3H3/t10-/m1/s1.
What are the key properties of (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene?
(4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene has a molecular weight of 163.26 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-isocyanopropan-2-yl)-1-methylcyclohexene is sourced from PubChem (CID 164666388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).