3-pyrrol-1-ylaniline

C10H10N2 — CID 2760546

IUPAC3-pyrrol-1-ylaniline
SMILESNc1cccc(-n2cccc2)c1
InChIInChI=1S/C10H10N2/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,11H2
InChIKeyPJGDCPOPSNUYHC-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.06
Rot. Bonds1

About 3-pyrrol-1-ylaniline

3-pyrrol-1-ylaniline (PubChem CID 2760546) has the molecular formula C10H10N2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-pyrrol-1-ylaniline.

Molecular Properties

Compound Name3-pyrrol-1-ylaniline
PubChem CID2760546
Molecular FormulaC10H10N2
Molecular Weight158.20 g/mol
Exact Mass158.08
IUPAC Name3-pyrrol-1-ylaniline
SMILESNc1cccc(-n2cccc2)c1
InChIInChI=1S/C10H10N2/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,11H2
InChIKeyPJGDCPOPSNUYHC-UHFFFAOYSA-N
XLogP2.06
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrol-1-ylaniline?
The IUPAC name of 3-pyrrol-1-ylaniline (CID 2760546) is 3-pyrrol-1-ylaniline.
What is the SMILES notation for 3-pyrrol-1-ylaniline?
The canonical SMILES for 3-pyrrol-1-ylaniline is Nc1cccc(-n2cccc2)c1.
What is the InChIKey of 3-pyrrol-1-ylaniline?
The InChIKey is PJGDCPOPSNUYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2/c11-9-4-3-5-10(8-9)12-6-1-2-7-12/h1-8H,11H2.
What are the key properties of 3-pyrrol-1-ylaniline?
3-pyrrol-1-ylaniline has a molecular weight of 158.20 g/mol, XLogP of 2.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrol-1-ylaniline is sourced from PubChem (CID 2760546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).