3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine

C14H11Cl3N2 — CID 102750004

IUPAC3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine
SMILESClc1cc(Cl)c(Nc2ccc3c(c2)CCC3)nc1Cl
InChIInChI=1S/C14H11Cl3N2/c15-11-7-12(16)14(19-13(11)17)18-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H,18,19)
InChIKeyXWDMRAJGYBWIPI-UHFFFAOYSA-N
MW313.62 g/mol
LogP5.27
Rot. Bonds2

About 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine

3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine (PubChem CID 102750004) has the molecular formula C14H11Cl3N2 and a molecular weight of 313.62 g/mol. Its IUPAC name is 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine.

Molecular Properties

Compound Name3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine
PubChem CID102750004
Molecular FormulaC14H11Cl3N2
Molecular Weight313.62 g/mol
Exact Mass312.00
IUPAC Name3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine
SMILESClc1cc(Cl)c(Nc2ccc3c(c2)CCC3)nc1Cl
InChIInChI=1S/C14H11Cl3N2/c15-11-7-12(16)14(19-13(11)17)18-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H,18,19)
InChIKeyXWDMRAJGYBWIPI-UHFFFAOYSA-N
XLogP5.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine?
The IUPAC name of 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine (CID 102750004) is 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine.
What is the SMILES notation for 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine?
The canonical SMILES for 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine is Clc1cc(Cl)c(Nc2ccc3c(c2)CCC3)nc1Cl.
What is the InChIKey of 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine?
The InChIKey is XWDMRAJGYBWIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3N2/c15-11-7-12(16)14(19-13(11)17)18-10-5-4-8-2-1-3-9(8)6-10/h4-7H,1-3H2,(H,18,19).
What are the key properties of 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine?
3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine has a molecular weight of 313.62 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trichloro-N-(2,3-dihydro-1H-inden-5-yl)pyridin-2-amine is sourced from PubChem (CID 102750004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).