1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile

C14H13ClN4O — CID 123438062

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
SMILESCc1c(O)c(C#N)c2n1CCN2Cc1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN4O/c1-9-13(20)11(6-16)14-18(4-5-19(9)14)8-10-2-3-12(15)17-7-10/h2-3,7,20H,4-5,8H2,1H3
InChIKeyCXGSATFNCQENKE-UHFFFAOYSA-N
MW288.74 g/mol
LogP2.44
Rot. Bonds2

About 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile

1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile (PubChem CID 123438062) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
PubChem CID123438062
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile
SMILESCc1c(O)c(C#N)c2n1CCN2Cc1ccc(Cl)nc1
InChIInChI=1S/C14H13ClN4O/c1-9-13(20)11(6-16)14-18(4-5-19(9)14)8-10-2-3-12(15)17-7-10/h2-3,7,20H,4-5,8H2,1H3
InChIKeyCXGSATFNCQENKE-UHFFFAOYSA-N
XLogP2.44
TPSA65.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile (CID 123438062) is 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile is Cc1c(O)c(C#N)c2n1CCN2Cc1ccc(Cl)nc1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?
The InChIKey is CXGSATFNCQENKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-9-13(20)11(6-16)14-18(4-5-19(9)14)8-10-2-3-12(15)17-7-10/h2-3,7,20H,4-5,8H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile?
1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile has a molecular weight of 288.74 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-6-hydroxy-5-methyl-2,3-dihydropyrrolo[1,2-a]imidazole-7-carbonitrile is sourced from PubChem (CID 123438062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).