3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile

C8H10N2O2 — CID 54697632

IUPAC3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile
SMILESCCCN1CC(O)=C(C#N)C1=O
InChIInChI=1S/C8H10N2O2/c1-2-3-10-5-7(11)6(4-9)8(10)12/h11H,2-3,5H2,1H3
InChIKeyPGZVOBZIGXUZPF-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.57
Rot. Bonds2

About 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile

3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile (PubChem CID 54697632) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile
PubChem CID54697632
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile
SMILESCCCN1CC(O)=C(C#N)C1=O
InChIInChI=1S/C8H10N2O2/c1-2-3-10-5-7(11)6(4-9)8(10)12/h11H,2-3,5H2,1H3
InChIKeyPGZVOBZIGXUZPF-UHFFFAOYSA-N
XLogP0.57
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-hydroxy-4-methyl-2H-pyrrol-5-one
CID 101562025
1-ethyl-3-hydroxy-4-methyl-2H-pyrrol-5-one
CID 139219087
3-hydroxy-4-methyl-1-propan-2-yl-2H-pyrrol-5-one
CID 139219088
1-butyl-3-hydroxy-4-methyl-2H-pyrrol-5-one
CID 139219091
Nhiftdduwklyei-uhfffaoysa-
CID 23264306
1-Acetyl-4-hydroxy-2,5-dihydro-1H-pyrrole-3-carbonitrile
CID 13000405
2-cyano-3-hydroxy-N-methylmaleimide
CID 54715115
4-Hydroxy-2-oxo-2,5-dihydro-1H-pyrrole-3-carbonitrile
CID 54718169
3-hydroxy-1,2-dimethyl-5-oxo-2H-pyrrole-4-carbonitrile
CID 57623288
4-Hydroxy-1,5,5-trimethyl-2-oxopyrrole-3-carbonitrile
CID 57623329
(2S)-3-hydroxy-1,2-dimethyl-5-oxo-2H-pyrrole-4-carbonitrile
CID 57623456
3-hydroxy-1,4-dimethyl-2H-pyrrol-5-one
CID 57914793

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile?
The IUPAC name of 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile (CID 54697632) is 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile.
What is the SMILES notation for 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile?
The canonical SMILES for 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile is CCCN1CC(O)=C(C#N)C1=O.
What is the InChIKey of 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile?
The InChIKey is PGZVOBZIGXUZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-3-10-5-7(11)6(4-9)8(10)12/h11H,2-3,5H2,1H3.
What are the key properties of 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile?
3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile has a molecular weight of 166.18 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-oxo-1-propyl-2H-pyrrole-4-carbonitrile is sourced from PubChem (CID 54697632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).