5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile

C17H16ClN3O2 — CID 119034470

IUPAC5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCC1COC(c2cccc(Cl)c2)CN1C(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C17H16ClN3O2/c1-11-10-23-16(13-3-2-4-14(18)6-13)9-21(11)17(22)15-5-12(7-19)8-20-15/h2-6,8,11,16,20H,9-10H2,1H3
InChIKeyBTTGYDSUJOJOSV-UHFFFAOYSA-N
MW329.79 g/mol
LogP3.14
Rot. Bonds2

About 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile

5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile (PubChem CID 119034470) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile
PubChem CID119034470
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile
SMILESCC1COC(c2cccc(Cl)c2)CN1C(=O)c1cc(C#N)c[nH]1
InChIInChI=1S/C17H16ClN3O2/c1-11-10-23-16(13-3-2-4-14(18)6-13)9-21(11)17(22)15-5-12(7-19)8-20-15/h2-6,8,11,16,20H,9-10H2,1H3
InChIKeyBTTGYDSUJOJOSV-UHFFFAOYSA-N
XLogP3.14
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile (CID 119034470) is 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile is CC1COC(c2cccc(Cl)c2)CN1C(=O)c1cc(C#N)c[nH]1.
What is the InChIKey of 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile?
The InChIKey is BTTGYDSUJOJOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-11-10-23-16(13-3-2-4-14(18)6-13)9-21(11)17(22)15-5-12(7-19)8-20-15/h2-6,8,11,16,20H,9-10H2,1H3.
What are the key properties of 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile?
5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile has a molecular weight of 329.79 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chlorophenyl)-5-methylmorpholine-4-carbonyl]-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 119034470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).