3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile

C9H12N2O2 — CID 171871582

IUPAC3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(C)c(C(O)C(O)C#N)[nH]1
InChIInChI=1S/C9H12N2O2/c1-5-3-6(2)11-8(5)9(13)7(12)4-10/h3,7,9,11-13H,1-2H3
InChIKeyMSKOCPIMYIZZIR-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.55
Rot. Bonds2

About 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile

3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile (PubChem CID 171871582) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile.

Molecular Properties

Compound Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile
PubChem CID171871582
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile
SMILESCc1cc(C)c(C(O)C(O)C#N)[nH]1
InChIInChI=1S/C9H12N2O2/c1-5-3-6(2)11-8(5)9(13)7(12)4-10/h3,7,9,11-13H,1-2H3
InChIKeyMSKOCPIMYIZZIR-UHFFFAOYSA-N
XLogP0.55
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-(3,5-dimethyl-1H-pyrrol-2-yl)propane-1,2-diol
CID 170829345
(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile
CID 55277593
2,3-dihydroxy-3-(4-methylphenyl)propanenitrile
CID 171869656
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
3-(4-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869760
3-(5-fluoro-2-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171869759
(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)-2-methylpropan-1-amine
CID 55292741
2,3-dihydroxy-3-(5-hydroxy-6-oxo-1H-pyridin-3-yl)propanenitrile
CID 171869993
2,3-dihydroxy-3-(6-methyl-1H-indazol-5-yl)propanenitrile
CID 171870436
3-(4-amino-2-fluoro-5-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870251
3-(6-fluoro-5-methyl-3-pyridinyl)-2,3-dihydroxypropanenitrile
CID 171869933
3-(5-chloro-2-fluoro-4-methylphenyl)-2,3-dihydroxypropanenitrile
CID 171870077

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile?
The IUPAC name of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile (CID 171871582) is 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile.
What is the SMILES notation for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile?
The canonical SMILES for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile is Cc1cc(C)c(C(O)C(O)C#N)[nH]1.
What is the InChIKey of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile?
The InChIKey is MSKOCPIMYIZZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-5-3-6(2)11-8(5)9(13)7(12)4-10/h3,7,9,11-13H,1-2H3.
What are the key properties of 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile?
3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile has a molecular weight of 180.21 g/mol, XLogP of 0.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1H-pyrrol-2-yl)-2,3-dihydroxypropanenitrile is sourced from PubChem (CID 171871582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).