2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C17H16ClN3O — CID 5307729

IUPAC2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(c2cccnc2)N1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c18-13-5-1-6-14(10-13)21-16(12-4-2-8-19-11-12)20-9-3-7-15(20)17(21)22/h1-2,4-6,8,10-11,15-16H,3,7,9H2
InChIKeyNNDRUMYBJGHLOC-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.24
Rot. Bonds2

About 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 5307729) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID5307729
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC Name2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESO=C1C2CCCN2C(c2cccnc2)N1c1cccc(Cl)c1
InChIInChI=1S/C17H16ClN3O/c18-13-5-1-6-14(10-13)21-16(12-4-2-8-19-11-12)20-9-3-7-15(20)17(21)22/h1-2,4-6,8,10-11,15-16H,3,7,9H2
InChIKeyNNDRUMYBJGHLOC-UHFFFAOYSA-N
XLogP3.24
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 5307729) is 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is O=C1C2CCCN2C(c2cccnc2)N1c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is NNDRUMYBJGHLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c18-13-5-1-6-14(10-13)21-16(12-4-2-8-19-11-12)20-9-3-7-15(20)17(21)22/h1-2,4-6,8,10-11,15-16H,3,7,9H2.
What are the key properties of 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 313.79 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-pyridin-3-yl-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 5307729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).