(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide

C11H6ClN3O2 — CID 44713865

IUPAC(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
SMILESN#C/C(C(N)=O)=C1/C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C11H6ClN3O2/c12-5-1-2-8-6(3-5)9(11(17)15-8)7(4-13)10(14)16/h1-3H,(H2,14,16)(H,15,17)/b9-7-
InChIKeyBVYZQRVLOOEFHI-CLFYSBASSA-N
MW247.64 g/mol
LogP1.05
Rot. Bonds1

About (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide

(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide (PubChem CID 44713865) has the molecular formula C11H6ClN3O2 and a molecular weight of 247.64 g/mol. Its IUPAC name is (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide.

Molecular Properties

Compound Name(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
PubChem CID44713865
Molecular FormulaC11H6ClN3O2
Molecular Weight247.64 g/mol
Exact Mass247.01
IUPAC Name(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
SMILESN#C/C(C(N)=O)=C1/C(=O)Nc2ccc(Cl)cc21
InChIInChI=1S/C11H6ClN3O2/c12-5-1-2-8-6(3-5)9(11(17)15-8)7(4-13)10(14)16/h1-3H,(H2,14,16)(H,15,17)/b9-7-
InChIKeyBVYZQRVLOOEFHI-CLFYSBASSA-N
XLogP1.05
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.64
LogP ≤ 51.05
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide?
The IUPAC name of (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide (CID 44713865) is (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide.
What is the SMILES notation for (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide?
The canonical SMILES for (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide is N#C/C(C(N)=O)=C1/C(=O)Nc2ccc(Cl)cc21.
What is the InChIKey of (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide?
The InChIKey is BVYZQRVLOOEFHI-CLFYSBASSA-N. The full InChI is InChI=1S/C11H6ClN3O2/c12-5-1-2-8-6(3-5)9(11(17)15-8)7(4-13)10(14)16/h1-3H,(H2,14,16)(H,15,17)/b9-7-.
What are the key properties of (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide?
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide has a molecular weight of 247.64 g/mol, XLogP of 1.05, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide is sourced from PubChem (CID 44713865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).