3-(2H-pyran-3-yl)aniline

C11H11NO — CID 146232612

IUPAC3-(2H-pyran-3-yl)aniline
SMILESNc1cccc(C2=CC=COC2)c1
InChIInChI=1S/C11H11NO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-7H,8,12H2
InChIKeyZAQSPTAVSGYVMT-UHFFFAOYSA-N
MW173.22 g/mol
LogP2.20
Rot. Bonds1

About 3-(2H-pyran-3-yl)aniline

3-(2H-pyran-3-yl)aniline (PubChem CID 146232612) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is 3-(2H-pyran-3-yl)aniline.

Molecular Properties

Compound Name3-(2H-pyran-3-yl)aniline
PubChem CID146232612
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name3-(2H-pyran-3-yl)aniline
SMILESNc1cccc(C2=CC=COC2)c1
InChIInChI=1S/C11H11NO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-7H,8,12H2
InChIKeyZAQSPTAVSGYVMT-UHFFFAOYSA-N
XLogP2.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 52.20
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-(2H-pyran-3-yl)aniline?
The IUPAC name of 3-(2H-pyran-3-yl)aniline (CID 146232612) is 3-(2H-pyran-3-yl)aniline.
What is the SMILES notation for 3-(2H-pyran-3-yl)aniline?
The canonical SMILES for 3-(2H-pyran-3-yl)aniline is Nc1cccc(C2=CC=COC2)c1.
What is the InChIKey of 3-(2H-pyran-3-yl)aniline?
The InChIKey is ZAQSPTAVSGYVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c12-11-5-1-3-9(7-11)10-4-2-6-13-8-10/h1-7H,8,12H2.
What are the key properties of 3-(2H-pyran-3-yl)aniline?
3-(2H-pyran-3-yl)aniline has a molecular weight of 173.22 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2H-pyran-3-yl)aniline is sourced from PubChem (CID 146232612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).