3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

C12H15N3O — CID 141369312

IUPAC3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1NC2CCCCC2N1c1ccncc1
InChIInChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h5-8,10-11H,1-4H2,(H,14,16)
InChIKeyRYGUNCVBANJOPL-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.92
Rot. Bonds1

About 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one

3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (PubChem CID 141369312) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
PubChem CID141369312
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
SMILESO=C1NC2CCCCC2N1c1ccncc1
InChIInChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h5-8,10-11H,1-4H2,(H,14,16)
InChIKeyRYGUNCVBANJOPL-UHFFFAOYSA-N
XLogP1.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369304
(3aS,7aS)-3-(5-iodo-2-pyridinyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 129388289
(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 97084995
(3aS,7aS)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazole-2-thione
CID 39358818
4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 62274954
3-(4-aminophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 102566812
5,5-dioxo-3-(4-phenylphenyl)-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827918
3-propan-2-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 67986591
4-pyridin-4-yl-1,2,4-triazolidine-3,5-dione
CID 86812176
3-(4-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-2-one
CID 43827993
(3aR,7aS)-3-[3-[4-(1H-imidazol-2-yl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 67034594
N-[(1-pyridin-4-yltriazol-4-yl)methyl]cyclopentanecarboxamide
CID 121195905

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The IUPAC name of 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one (CID 141369312) is 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one.
What is the SMILES notation for 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The canonical SMILES for 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is O=C1NC2CCCCC2N1c1ccncc1.
What is the InChIKey of 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
The InChIKey is RYGUNCVBANJOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c16-12-14-10-3-1-2-4-11(10)15(12)9-5-7-13-8-6-9/h5-8,10-11H,1-4H2,(H,14,16).
What are the key properties of 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one?
3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one has a molecular weight of 217.27 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one is sourced from PubChem (CID 141369312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).