2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine

C9H16N2O — CID 175522930

IUPAC2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine
SMILESCc1cc[nH]c1C.NCC1CO1
InChIInChI=1S/C6H9N.C3H7NO/c1-5-3-4-7-6(5)2;4-1-3-2-5-3/h3-4,7H,1-2H3;3H,1-2,4H2
InChIKeyOISZUVBNBDAFLL-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.98
Rot. Bonds1

About 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine

2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine (PubChem CID 175522930) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine.

Molecular Properties

Compound Name2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine
PubChem CID175522930
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine
SMILESCc1cc[nH]c1C.NCC1CO1
InChIInChI=1S/C6H9N.C3H7NO/c1-5-3-4-7-6(5)2;4-1-3-2-5-3/h3-4,7H,1-2H3;3H,1-2,4H2
InChIKeyOISZUVBNBDAFLL-UHFFFAOYSA-N
XLogP0.98
TPSA54.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine?
The IUPAC name of 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine (CID 175522930) is 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine.
What is the SMILES notation for 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine?
The canonical SMILES for 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine is Cc1cc[nH]c1C.NCC1CO1.
What is the InChIKey of 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine?
The InChIKey is OISZUVBNBDAFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N.C3H7NO/c1-5-3-4-7-6(5)2;4-1-3-2-5-3/h3-4,7H,1-2H3;3H,1-2,4H2.
What are the key properties of 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine?
2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine has a molecular weight of 168.24 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1H-pyrrole;oxiran-2-ylmethanamine is sourced from PubChem (CID 175522930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).