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'}

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

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

Launch Full Analysis

Related Compounds

2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
CID 67429297
2-(6-chloro-3-oxo-1,2-dihydroinden-2-yl)acetic acid
CID 18424529
(2E)-2-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)acetic acid
CID 20527496
5-[(Z)-(5-chloro-2,3-dihydroinden-1-ylidene)methyl]-1H-imidazole;oxalic acid
CID 11427207
5,13-dichlorotricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaene
CID 46177135
2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid
CID 67425822
N-(5-chloro-2,3-dihydroinden-1-ylidene)hydroxylamine;methoxymethane
CID 174673437
6-chloro-2-methylidene-3,4-dihydronaphthalen-1-one
CID 84619132
[(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate
CID 76738695
5-chloro-2,3-dihydroindole-1-carboxylic acid
CID 68859490
2,7-dichloro-9H-fluorene-4-carboxylic acid
CID 86222541
(2E)-2-(5-chloro-2,3-dihydroinden-1-ylidene)-N-cyclopropylacetamide
CID 11064748

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).