1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile

C14H15ClN4O2 — CID 89392531

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile
SMILESCC1(O)C(O)C(C#N)=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C14H15ClN4O2/c1-14(21)12(20)10(6-16)13-18(4-5-19(13)14)8-9-2-3-11(15)17-7-9/h2-3,7,12,20-21H,4-5,8H2,1H3
InChIKeyYAXITDACPNRUMH-UHFFFAOYSA-N
MW306.75 g/mol
LogP0.67
Rot. Bonds2

About 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile

1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile (PubChem CID 89392531) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile
PubChem CID89392531
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile
SMILESCC1(O)C(O)C(C#N)=C2N(Cc3ccc(Cl)nc3)CCN21
InChIInChI=1S/C14H15ClN4O2/c1-14(21)12(20)10(6-16)13-18(4-5-19(13)14)8-9-2-3-11(15)17-7-9/h2-3,7,12,20-21H,4-5,8H2,1H3
InChIKeyYAXITDACPNRUMH-UHFFFAOYSA-N
XLogP0.67
TPSA83.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile (CID 89392531) is 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile is CC1(O)C(O)C(C#N)=C2N(Cc3ccc(Cl)nc3)CCN21.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
The InChIKey is YAXITDACPNRUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-14(21)12(20)10(6-16)13-18(4-5-19(13)14)8-9-2-3-11(15)17-7-9/h2-3,7,12,20-21H,4-5,8H2,1H3.
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile?
1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile has a molecular weight of 306.75 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-5,6-dihydroxy-5-methyl-3,6-dihydro-2H-pyrrolo[1,2-a]imidazole-7-carbonitrile is sourced from PubChem (CID 89392531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).