6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile

C16H17FN2O4 — CID 90886288

IUPAC6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile
SMILESCCOc1cc(Cn2c(O)ccc2O)c(C#N)c(F)c1OCC
InChIInChI=1S/C16H17FN2O4/c1-3-22-12-7-10(9-19-13(20)5-6-14(19)21)11(8-18)15(17)16(12)23-4-2/h5-7,20-21H,3-4,9H2,1-2H3
InChIKeyJOPMSKINVBRGHE-UHFFFAOYSA-N
MW320.32 g/mol
LogP2.76
Rot. Bonds6

About 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile

6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile (PubChem CID 90886288) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile.

Molecular Properties

Compound Name6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile
PubChem CID90886288
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile
SMILESCCOc1cc(Cn2c(O)ccc2O)c(C#N)c(F)c1OCC
InChIInChI=1S/C16H17FN2O4/c1-3-22-12-7-10(9-19-13(20)5-6-14(19)21)11(8-18)15(17)16(12)23-4-2/h5-7,20-21H,3-4,9H2,1-2H3
InChIKeyJOPMSKINVBRGHE-UHFFFAOYSA-N
XLogP2.76
TPSA87.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile?
The IUPAC name of 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile (CID 90886288) is 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile.
What is the SMILES notation for 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile?
The canonical SMILES for 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile is CCOc1cc(Cn2c(O)ccc2O)c(C#N)c(F)c1OCC.
What is the InChIKey of 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile?
The InChIKey is JOPMSKINVBRGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-3-22-12-7-10(9-19-13(20)5-6-14(19)21)11(8-18)15(17)16(12)23-4-2/h5-7,20-21H,3-4,9H2,1-2H3.
What are the key properties of 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile?
6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile has a molecular weight of 320.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dihydroxypyrrol-1-yl)methyl]-3,4-diethoxy-2-fluorobenzonitrile is sourced from PubChem (CID 90886288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).