(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile

C9H13N3 — CID 55277593

IUPAC(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile
SMILESCc1cc(C)c([C@H](N)CC#N)[nH]1
InChIInChI=1S/C9H13N3/c1-6-5-7(2)12-9(6)8(11)3-4-10/h5,8,12H,3,11H2,1-2H3/t8-/m1/s1
InChIKeyRXCUAGRQVSYJAZ-MRVPVSSYSA-N
MW163.22 g/mol
LogP1.55
Rot. Bonds2

About (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile

(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile (PubChem CID 55277593) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile.

Molecular Properties

Compound Name(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile
PubChem CID55277593
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile
SMILESCc1cc(C)c([C@H](N)CC#N)[nH]1
InChIInChI=1S/C9H13N3/c1-6-5-7(2)12-9(6)8(11)3-4-10/h5,8,12H,3,11H2,1-2H3/t8-/m1/s1
InChIKeyRXCUAGRQVSYJAZ-MRVPVSSYSA-N
XLogP1.55
TPSA65.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile?
The IUPAC name of (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile (CID 55277593) is (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile.
What is the SMILES notation for (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile?
The canonical SMILES for (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile is Cc1cc(C)c([C@H](N)CC#N)[nH]1.
What is the InChIKey of (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile?
The InChIKey is RXCUAGRQVSYJAZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H13N3/c1-6-5-7(2)12-9(6)8(11)3-4-10/h5,8,12H,3,11H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile?
(3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile has a molecular weight of 163.22 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(3,5-dimethyl-1H-pyrrol-2-yl)propanenitrile is sourced from PubChem (CID 55277593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).