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

C11H9ClO2 — CID 82077740

IUPAC(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClO2/c12-9-4-3-7-1-2-8(5-11(13)14)10(7)6-9/h3-6H,1-2H2,(H,13,14)/b8-5+
InChIKeyBZBPRCLWSWLSCH-VMPITWQZSA-N
MW208.64 g/mol
LogP2.75
Rot. Bonds1

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

(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid (PubChem CID 82077740) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
PubChem CID82077740
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Name(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCc2ccc(Cl)cc21
InChIInChI=1S/C11H9ClO2/c12-9-4-3-7-1-2-8(5-11(13)14)10(7)6-9/h3-6H,1-2H2,(H,13,14)/b8-5+
InChIKeyBZBPRCLWSWLSCH-VMPITWQZSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid (CID 82077740) is (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid is O=C(O)/C=C1\CCc2ccc(Cl)cc21.
What is the InChIKey of (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid?
The InChIKey is BZBPRCLWSWLSCH-VMPITWQZSA-N. The full InChI is InChI=1S/C11H9ClO2/c12-9-4-3-7-1-2-8(5-11(13)14)10(7)6-9/h3-6H,1-2H2,(H,13,14)/b8-5+.
What are the key properties of (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid?
(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid has a molecular weight of 208.64 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid is sourced from PubChem (CID 82077740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).