2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid

C12H8ClNO2 — CID 67429297

IUPAC2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)=C1CCc2ccc(Cl)cc21
InChIInChI=1S/C12H8ClNO2/c13-8-3-1-7-2-4-9(10(7)5-8)11(6-14)12(15)16/h1,3,5H,2,4H2,(H,15,16)
InChIKeyMQCZFUMBIWYXOW-UHFFFAOYSA-N
MW233.65 g/mol
LogP2.65
Rot. Bonds1

About 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid

2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid (PubChem CID 67429297) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid.

Molecular Properties

Compound Name2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
PubChem CID67429297
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
SMILESN#CC(C(=O)O)=C1CCc2ccc(Cl)cc21
InChIInChI=1S/C12H8ClNO2/c13-8-3-1-7-2-4-9(10(7)5-8)11(6-14)12(15)16/h1,3,5H,2,4H2,(H,15,16)
InChIKeyMQCZFUMBIWYXOW-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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Related Compounds

2-(5-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid
CID 67429016
(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 82077740
2-(5-chloro-1-methyl-2-oxoindol-3-ylidene)-2-cyanoacetic acid
CID 67425822
(NZ)-N-(6-chloro-2,3-dihydroinden-1-ylidene)hydroxylamine
CID 91622608
(2E)-2-(7-chloro-3,4-dihydro-2H-isoquinolin-1-ylidene)acetonitrile
CID 163971341
2-(7-chloro-1-oxo-3,4-dihydroisoquinolin-2-yl)acetonitrile
CID 82055319
3-chloro-5,6-diethyl-8,9-dihydrobenzo[7]annulen-7-one
CID 162419082
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
CID 171716962
8-(5-chloro-2-methylphenyl)-5,6-dihydronaphthalene-2-carboxylic acid
CID 58406897
2-(6-chloro-3-oxo-1,2-dihydroinden-2-yl)acetic acid
CID 18424529
(2Z)-2-(5-chloro-2-oxo-1H-indol-3-ylidene)-2-cyanoacetamide
CID 44713865
(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

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
The IUPAC name of 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid (CID 67429297) is 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid.
What is the SMILES notation for 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
The canonical SMILES for 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid is N#CC(C(=O)O)=C1CCc2ccc(Cl)cc21.
What is the InChIKey of 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
The InChIKey is MQCZFUMBIWYXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-8-3-1-7-2-4-9(10(7)5-8)11(6-14)12(15)16/h1,3,5H,2,4H2,(H,15,16).
What are the key properties of 2-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid?
2-(6-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-(6-chloro-2,3-dihydroinden-1-ylidene)-2-cyanoacetic acid is sourced from PubChem (CID 67429297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).