(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C12H14IN3O — CID 129388289

IUPAC(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@@H]2N1c1ccc(I)cn1
InChIInChI=1S/C12H14IN3O/c13-8-5-6-11(14-7-8)16-10-4-2-1-3-9(10)15-12(16)17/h5-7,9-10H,1-4H2,(H,15,17)/t9-,10-/m0/s1
InChIKeyKZUOHYDPCACXRE-UWVGGRQHSA-N
MW343.17 g/mol
LogP2.53
Rot. Bonds1

About (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 129388289) has the molecular formula C12H14IN3O and a molecular weight of 343.17 g/mol. Its IUPAC name is (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID129388289
Molecular FormulaC12H14IN3O
Molecular Weight343.17 g/mol
Exact Mass343.02
IUPAC Name(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1N[C@H]2CCCC[C@@H]2N1c1ccc(I)cn1
InChIInChI=1S/C12H14IN3O/c13-8-5-6-11(14-7-8)16-10-4-2-1-3-9(10)15-12(16)17/h5-7,9-10H,1-4H2,(H,15,17)/t9-,10-/m0/s1
InChIKeyKZUOHYDPCACXRE-UWVGGRQHSA-N
XLogP2.53
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 129388289) is (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1N[C@H]2CCCC[C@@H]2N1c1ccc(I)cn1.
What is the InChIKey of (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is KZUOHYDPCACXRE-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H14IN3O/c13-8-5-6-11(14-7-8)16-10-4-2-1-3-9(10)15-12(16)17/h5-7,9-10H,1-4H2,(H,15,17)/t9-,10-/m0/s1.
What are the key properties of (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 343.17 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 129388289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).