2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid

C12H8ClNO2 — CID 67429016

IUPAC2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)=C1CCc2cc(Cl)ccc21
InChIInChI=1S/C12H8ClNO2/c13-8-2-4-9-7(5-8)1-3-10(9)11(6-14)12(15)16/h2,4-5H,1,3H2,(H,15,16)
InChIKeyZTAQPNXYQMTHDR-UHFFFAOYSA-N
MW233.65 g/mol
LogP2.65
Rot. Bonds1

About 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid

2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid (PubChem CID 67429016) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
PubChem CID67429016
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)=C1CCc2cc(Cl)ccc21
InChIInChI=1S/C12H8ClNO2/c13-8-2-4-9-7(5-8)1-3-10(9)11(6-14)12(15)16/h2,4-5H,1,3H2,(H,15,16)
InChIKeyZTAQPNXYQMTHDR-UHFFFAOYSA-N
XLogP2.65
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
The IUPAC name of 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid (CID 67429016) is 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid.
What is the SMILES notation for 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
The canonical SMILES for 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid is N#CC(C(=O)O)=C1CCc2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
The InChIKey is ZTAQPNXYQMTHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-8-2-4-9-7(5-8)1-3-10(9)11(6-14)12(15)16/h2,4-5H,1,3H2,(H,15,16).
What are the key properties of 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid has a molecular weight of 233.65 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid is sourced from PubChem (CID 67429016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).