(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid

C11H8Cl2O2 — CID 67563935

IUPAC(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C11H8Cl2O2/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H,14,15)/b6-3+
InChIKeyWXKNXCIMRBEBQV-ZZXKWVIFSA-N
MW243.09 g/mol
LogP3.41
Rot. Bonds1

About (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid

(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid (PubChem CID 67563935) has the molecular formula C11H8Cl2O2 and a molecular weight of 243.09 g/mol. Its IUPAC name is (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid
PubChem CID67563935
Molecular FormulaC11H8Cl2O2
Molecular Weight243.09 g/mol
Exact Mass241.99
IUPAC Name(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCc2c(Cl)cc(Cl)cc21
InChIInChI=1S/C11H8Cl2O2/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H,14,15)/b6-3+
InChIKeyWXKNXCIMRBEBQV-ZZXKWVIFSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.09
LogP ≤ 53.41
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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Related Compounds

(2E)-2-(6-chloro-2,3-dihydroinden-1-ylidene)acetic acid
CID 82077740
(2E)-2-(7-chloro-4,4-dimethyl-2,3-dihydronaphthalen-1-ylidene)acetic acid
CID 84634049
2-(6-chloro-2,3-dihydrochromen-4-ylidene)acetic acid
CID 70360379
(2Z)-2-[5-(dimethylamino)-4,6-dimethyl-2,3-dihydroinden-1-ylidene]acetic acid;yttrium
CID 158024680
(2E)-2-(6-chloro-4-fluoro-2,3-dihydroinden-1-ylidene)-N-cyclopropylacetamide
CID 11780420
(2E)-2-(4-methyl-2,3-dihydroinden-1-ylidene)acetic acid
CID 22724617
(2E)-2-(5-chloro-3-oxo-1H-inden-2-ylidene)acetic acid
CID 171716962
(2E)-2-(5-fluoro-2,3-dihydroinden-1-ylidene)acetic acid
CID 23293571
2-(4,6-dichloro-2-hydroxy-2,3-dihydroinden-1-ylidene)acetamide
CID 54242641
(2E)-2-[5-(2,4-dichlorophenyl)-9-fluoro-9-methyl-3-oxo-7-oxa-2,6-diazapentacyclo[9.7.1.02,10.04,8.015,19]nonadeca-1(18),4(8),5,10,15(19),16-hexaen-14-ylidene]acetic acid
CID 146281373
5,7-dichloro-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
CID 102551558
(2Z)-2-(4,6-difluoro-2,3-dihydroinden-1-ylidene)acetamide
CID 23293667

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid?
The IUPAC name of (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid (CID 67563935) is (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid is O=C(O)/C=C1\CCc2c(Cl)cc(Cl)cc21.
What is the InChIKey of (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid?
The InChIKey is WXKNXCIMRBEBQV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C11H8Cl2O2/c12-7-4-9-6(3-11(14)15)1-2-8(9)10(13)5-7/h3-5H,1-2H2,(H,14,15)/b6-3+.
What are the key properties of (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid?
(2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid has a molecular weight of 243.09 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4,6-dichloro-2,3-dihydroinden-1-ylidene)acetic acid is sourced from PubChem (CID 67563935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).