2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid

C12H7ClN2O3 — CID 67425822

IUPAC2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid
SMILESCN1C(=O)C(=C(C#N)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H7ClN2O3/c1-15-9-3-2-6(13)4-7(9)10(11(15)16)8(5-14)12(17)18/h2-4H,1H3,(H,17,18)
InChIKeySYANIJPNJVOFEM-UHFFFAOYSA-N
MW262.65 g/mol
LogP1.68
Rot. Bonds1

About 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid

2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid (PubChem CID 67425822) has the molecular formula C12H7ClN2O3 and a molecular weight of 262.65 g/mol. Its IUPAC name is 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid
PubChem CID67425822
Molecular FormulaC12H7ClN2O3
Molecular Weight262.65 g/mol
Exact Mass262.01
IUPAC Name2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid
SMILESCN1C(=O)C(=C(C#N)C(=O)O)c2cc(Cl)ccc21
InChIInChI=1S/C12H7ClN2O3/c1-15-9-3-2-6(13)4-7(9)10(11(15)16)8(5-14)12(17)18/h2-4H,1H3,(H,17,18)
InChIKeySYANIJPNJVOFEM-UHFFFAOYSA-N
XLogP1.68
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.65
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
CID 67429297
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
CID 44713865
2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
CID 67429016
6-chloro-3-[2-(diethylamino)ethyl]-1-methyl-2H-quinazolin-4-one;oxalic acid
CID 19388573
2-cyano-N-(2,5-dichlorophenyl)-2-(1-ethyl-2-oxoindol-3-ylidene)acetamide
CID 23969128
(3Z)-5-acetyl-3-[ethoxy(phenyl)methylidene]-1-methylindol-2-one
CID 143103457
5-chloro-1-(2-chloroethyl)indole-2,3-dione
CID 12634820
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyano-N-phenylacetamide
CID 44713861
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;2,2,2-trichloroethane-1,1-diol
CID 3084599
7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one;N,N-dimethylacetamide
CID 70378031
5-chloro-2-(4-methylpiperazin-1-yl)benzoic acid
CID 12784710
3-(5-chloro-2,3-dioxoindol-1-yl)-N-methylpropanamide
CID 62325353

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid?
The IUPAC name of 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid (CID 67425822) is 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid.
What is the SMILES notation for 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid?
The canonical SMILES for 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid is CN1C(=O)C(=C(C#N)C(=O)O)c2cc(Cl)ccc21.
What is the InChIKey of 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid?
The InChIKey is SYANIJPNJVOFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O3/c1-15-9-3-2-6(13)4-7(9)10(11(15)16)8(5-14)12(17)18/h2-4H,1H3,(H,17,18).
What are the key properties of 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid?
2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid has a molecular weight of 262.65 g/mol, XLogP of 1.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid is sourced from PubChem (CID 67425822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).