3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol

C14H14Cl2N2O — CID 171486587

IUPAC3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol
SMILESCCc1cnc2n1C[C@H](c1c(O)ccc(Cl)c1Cl)C2
InChIInChI=1S/C14H14Cl2N2O/c1-2-9-6-17-12-5-8(7-18(9)12)13-11(19)4-3-10(15)14(13)16/h3-4,6,8,19H,2,5,7H2,1H3/t8-/m1/s1
InChIKeyIHLNYVAPYKXTFQ-MRVPVSSYSA-N
MW297.19 g/mol
LogP3.80
Rot. Bonds2

About 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol

3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol (PubChem CID 171486587) has the molecular formula C14H14Cl2N2O and a molecular weight of 297.19 g/mol. Its IUPAC name is 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol.

Molecular Properties

Compound Name3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol
PubChem CID171486587
Molecular FormulaC14H14Cl2N2O
Molecular Weight297.19 g/mol
Exact Mass296.05
IUPAC Name3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol
SMILESCCc1cnc2n1C[C@H](c1c(O)ccc(Cl)c1Cl)C2
InChIInChI=1S/C14H14Cl2N2O/c1-2-9-6-17-12-5-8(7-18(9)12)13-11(19)4-3-10(15)14(13)16/h3-4,6,8,19H,2,5,7H2,1H3/t8-/m1/s1
InChIKeyIHLNYVAPYKXTFQ-MRVPVSSYSA-N
XLogP3.80
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.19
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol?
The IUPAC name of 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol (CID 171486587) is 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol.
What is the SMILES notation for 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol?
The canonical SMILES for 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol is CCc1cnc2n1C[C@H](c1c(O)ccc(Cl)c1Cl)C2.
What is the InChIKey of 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol?
The InChIKey is IHLNYVAPYKXTFQ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H14Cl2N2O/c1-2-9-6-17-12-5-8(7-18(9)12)13-11(19)4-3-10(15)14(13)16/h3-4,6,8,19H,2,5,7H2,1H3/t8-/m1/s1.
What are the key properties of 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol?
3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol has a molecular weight of 297.19 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-2-[(6S)-3-ethyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-6-yl]phenol is sourced from PubChem (CID 171486587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).