2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile

C11H13N3O2 — CID 106667471

IUPAC2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC(O)C(O)C2)cc1N
InChIInChI=1S/C11H13N3O2/c12-4-7-1-2-8(3-9(7)13)14-5-10(15)11(16)6-14/h1-3,10-11,15-16H,5-6,13H2
InChIKeyUOMYPMCCBTYOQS-UHFFFAOYSA-N
MW219.24 g/mol
LogP-0.32
Rot. Bonds1

About 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile

2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile (PubChem CID 106667471) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
PubChem CID106667471
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC(O)C(O)C2)cc1N
InChIInChI=1S/C11H13N3O2/c12-4-7-1-2-8(3-9(7)13)14-5-10(15)11(16)6-14/h1-3,10-11,15-16H,5-6,13H2
InChIKeyUOMYPMCCBTYOQS-UHFFFAOYSA-N
XLogP-0.32
TPSA93.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile (CID 106667471) is 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile is N#Cc1ccc(N2CC(O)C(O)C2)cc1N.
What is the InChIKey of 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
The InChIKey is UOMYPMCCBTYOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c12-4-7-1-2-8(3-9(7)13)14-5-10(15)11(16)6-14/h1-3,10-11,15-16H,5-6,13H2.
What are the key properties of 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile?
2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile has a molecular weight of 219.24 g/mol, XLogP of -0.32, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 106667471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).