(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid

C11H7ClO3 — CID 171716962

IUPAC(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
SMILESO=C(O)/C=C1\Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H7ClO3/c12-8-2-1-6-3-7(4-10(13)14)11(15)9(6)5-8/h1-2,4-5H,3H2,(H,13,14)/b7-4+
InChIKeyPUIMIHROCNUCLS-QPJJXVBHSA-N
MW222.63 g/mol
LogP2.09
Rot. Bonds1

About (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid

(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid (PubChem CID 171716962) has the molecular formula C11H7ClO3 and a molecular weight of 222.63 g/mol. Its IUPAC name is (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
PubChem CID171716962
Molecular FormulaC11H7ClO3
Molecular Weight222.63 g/mol
Exact Mass222.01
IUPAC Name(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
SMILESO=C(O)/C=C1\Cc2ccc(Cl)cc2C1=O
InChIInChI=1S/C11H7ClO3/c12-8-2-1-6-3-7(4-10(13)14)11(15)9(6)5-8/h1-2,4-5H,3H2,(H,13,14)/b7-4+
InChIKeyPUIMIHROCNUCLS-QPJJXVBHSA-N
XLogP2.09
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.63
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid?
The IUPAC name of (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid (CID 171716962) is (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid is O=C(O)/C=C1\Cc2ccc(Cl)cc2C1=O.
What is the InChIKey of (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid?
The InChIKey is PUIMIHROCNUCLS-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H7ClO3/c12-8-2-1-6-3-7(4-10(13)14)11(15)9(6)5-8/h1-2,4-5H,3H2,(H,13,14)/b7-4+.
What are the key properties of (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid?
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid has a molecular weight of 222.63 g/mol, XLogP of 2.09, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid is sourced from PubChem (CID 171716962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).