4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline

C10H11ClN2 — CID 79688771

IUPAC4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline
SMILESNc1ccc(Cl)c(N2CC=CC2)c1
InChIInChI=1S/C10H11ClN2/c11-9-4-3-8(12)7-10(9)13-5-1-2-6-13/h1-4,7H,5-6,12H2
InChIKeyDTWACHUHMMTIIK-UHFFFAOYSA-N
MW194.67 g/mol
LogP2.30
Rot. Bonds1

About 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline

4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline (PubChem CID 79688771) has the molecular formula C10H11ClN2 and a molecular weight of 194.67 g/mol. Its IUPAC name is 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline.

Molecular Properties

Compound Name4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline
PubChem CID79688771
Molecular FormulaC10H11ClN2
Molecular Weight194.67 g/mol
Exact Mass194.06
IUPAC Name4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline
SMILESNc1ccc(Cl)c(N2CC=CC2)c1
InChIInChI=1S/C10H11ClN2/c11-9-4-3-8(12)7-10(9)13-5-1-2-6-13/h1-4,7H,5-6,12H2
InChIKeyDTWACHUHMMTIIK-UHFFFAOYSA-N
XLogP2.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline?
The IUPAC name of 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline (CID 79688771) is 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline.
What is the SMILES notation for 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline?
The canonical SMILES for 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline is Nc1ccc(Cl)c(N2CC=CC2)c1.
What is the InChIKey of 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline?
The InChIKey is DTWACHUHMMTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2/c11-9-4-3-8(12)7-10(9)13-5-1-2-6-13/h1-4,7H,5-6,12H2.
What are the key properties of 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline?
4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline has a molecular weight of 194.67 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,5-dihydropyrrol-1-yl)aniline is sourced from PubChem (CID 79688771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).