5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

C16H17ClN4O — CID 155295391

IUPAC5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(c3cccc(-n4ccnc4)c3Cl)CC2N1
InChIInChI=1S/C16H17ClN4O/c17-15-11(2-1-3-14(15)21-7-6-18-9-21)10-4-5-12-13(8-10)20-16(22)19-12/h1-3,6-7,9-10,12-13H,4-5,8H2,(H2,19,20,22)
InChIKeyMHBXEWZREYVLAI-UHFFFAOYSA-N
MW316.79 g/mol
LogP2.84
Rot. Bonds2

About 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one

5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (PubChem CID 155295391) has the molecular formula C16H17ClN4O and a molecular weight of 316.79 g/mol. Its IUPAC name is 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
PubChem CID155295391
Molecular FormulaC16H17ClN4O
Molecular Weight316.79 g/mol
Exact Mass316.11
IUPAC Name5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one
SMILESO=C1NC2CCC(c3cccc(-n4ccnc4)c3Cl)CC2N1
InChIInChI=1S/C16H17ClN4O/c17-15-11(2-1-3-14(15)21-7-6-18-9-21)10-4-5-12-13(8-10)20-16(22)19-12/h1-3,6-7,9-10,12-13H,4-5,8H2,(H2,19,20,22)
InChIKeyMHBXEWZREYVLAI-UHFFFAOYSA-N
XLogP2.84
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The IUPAC name of 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one (CID 155295391) is 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one.
What is the SMILES notation for 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The canonical SMILES for 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is O=C1NC2CCC(c3cccc(-n4ccnc4)c3Cl)CC2N1.
What is the InChIKey of 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
The InChIKey is MHBXEWZREYVLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O/c17-15-11(2-1-3-14(15)21-7-6-18-9-21)10-4-5-12-13(8-10)20-16(22)19-12/h1-3,6-7,9-10,12-13H,4-5,8H2,(H2,19,20,22).
What are the key properties of 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one?
5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one has a molecular weight of 316.79 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-imidazol-1-ylphenyl)-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one is sourced from PubChem (CID 155295391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).