(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one

C15H10ClNO — CID 122172778

IUPAC(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cccnc2Cl)Cc2ccccc21
InChIInChI=1S/C15H10ClNO/c16-15-11(5-3-7-17-15)9-12-8-10-4-1-2-6-13(10)14(12)18/h1-7,9H,8H2/b12-9+
InChIKeyOUQQWHNVCNSIOB-FMIVXFBMSA-N
MW255.70 g/mol
LogP3.56
Rot. Bonds1

About (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one

(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one (PubChem CID 122172778) has the molecular formula C15H10ClNO and a molecular weight of 255.70 g/mol. Its IUPAC name is (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one
PubChem CID122172778
Molecular FormulaC15H10ClNO
Molecular Weight255.70 g/mol
Exact Mass255.05
IUPAC Name(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one
SMILESO=C1/C(=C/c2cccnc2Cl)Cc2ccccc21
InChIInChI=1S/C15H10ClNO/c16-15-11(5-3-7-17-15)9-12-8-10-4-1-2-6-13(10)14(12)18/h1-7,9H,8H2/b12-9+
InChIKeyOUQQWHNVCNSIOB-FMIVXFBMSA-N
XLogP3.56
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one?
The IUPAC name of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one (CID 122172778) is (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one is O=C1/C(=C/c2cccnc2Cl)Cc2ccccc21.
What is the InChIKey of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one?
The InChIKey is OUQQWHNVCNSIOB-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H10ClNO/c16-15-11(5-3-7-17-15)9-12-8-10-4-1-2-6-13(10)14(12)18/h1-7,9H,8H2/b12-9+.
What are the key properties of (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one?
(2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one has a molecular weight of 255.70 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2-chloro-3-pyridinyl)methylidene]-3H-inden-1-one is sourced from PubChem (CID 122172778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).