(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C11H18N2O2 — CID 10880685

IUPAC(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCC(C)=C(O)N1C(=O)N[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H18N2O2/c1-7(2)10(14)13-9-6-4-3-5-8(9)12-11(13)15/h8-9,14H,3-6H2,1-2H3,(H,12,15)/t8-,9-/m1/s1
InChIKeyOLEGODPAFJXVKD-RKDXNWHRSA-N
MW210.28 g/mol
LogP2.13
Rot. Bonds1

About (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 10880685) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID10880685
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESCC(C)=C(O)N1C(=O)N[C@@H]2CCCC[C@H]21
InChIInChI=1S/C11H18N2O2/c1-7(2)10(14)13-9-6-4-3-5-8(9)12-11(13)15/h8-9,14H,3-6H2,1-2H3,(H,12,15)/t8-,9-/m1/s1
InChIKeyOLEGODPAFJXVKD-RKDXNWHRSA-N
XLogP2.13
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 10880685) is (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is CC(C)=C(O)N1C(=O)N[C@@H]2CCCC[C@H]21.
What is the InChIKey of (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is OLEGODPAFJXVKD-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-7(2)10(14)13-9-6-4-3-5-8(9)12-11(13)15/h8-9,14H,3-6H2,1-2H3,(H,12,15)/t8-,9-/m1/s1.
What are the key properties of (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 210.28 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-3-(1-hydroxy-2-methylprop-1-enyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 10880685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).