ethyl 3aH-indene-2-carboxylate

C12H12O2 — CID 43811245

IUPACethyl 3aH-indene-2-carboxylate
SMILESCCOC(=O)C1=CC2C=CC=CC2=C1
InChIInChI=1S/C12H12O2/c1-2-14-12(13)11-7-9-5-3-4-6-10(9)8-11/h3-9H,2H2,1H3
InChIKeyXSFUVXFWCOXDQT-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.16
Rot. Bonds2

About ethyl 3aH-indene-2-carboxylate

ethyl 3aH-indene-2-carboxylate (PubChem CID 43811245) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is ethyl 3aH-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3aH-indene-2-carboxylate
PubChem CID43811245
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Nameethyl 3aH-indene-2-carboxylate
SMILESCCOC(=O)C1=CC2C=CC=CC2=C1
InChIInChI=1S/C12H12O2/c1-2-14-12(13)11-7-9-5-3-4-6-10(9)8-11/h3-9H,2H2,1H3
InChIKeyXSFUVXFWCOXDQT-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
CID 87175927
2-ethyl-3aH-indene
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ethyl 3-(dimethylaminomethylidene)cyclopenta-1,4-diene-1-carboxylate
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ethyl 2-chloro-1,2-dihydropyridine-4-carboxylate
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ethyl 3-cyclopenta-2,4-dien-1-yl-1,4,5,6-tetraethylbicyclo[2.2.0]hexa-2,5-diene-2-carboxylate
CID 101472048
ethyl (1Z,3Z,5Z,7Z)-2-aminocycloocta-1,3,5,7-tetraene-1-carboxylate
CID 143685503
ethyl 4-hydroxy-1-oxo-8aH-isoquinoline-3-carboxylate
CID 71650539
6-(2,2-diethoxyacetyl)cyclohexa-2,4-dien-1-one
CID 141088837
ethyl 2,2-difluoro-2-(3-methylcyclohepta-1,4,6-trien-1-yl)acetate
CID 143545774
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl (1S,5S,6S)-5-hydroxy-7-azabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 62706913

Frequently Asked Questions

What is the IUPAC name of ethyl 3aH-indene-2-carboxylate?
The IUPAC name of ethyl 3aH-indene-2-carboxylate (CID 43811245) is ethyl 3aH-indene-2-carboxylate.
What is the SMILES notation for ethyl 3aH-indene-2-carboxylate?
The canonical SMILES for ethyl 3aH-indene-2-carboxylate is CCOC(=O)C1=CC2C=CC=CC2=C1.
What is the InChIKey of ethyl 3aH-indene-2-carboxylate?
The InChIKey is XSFUVXFWCOXDQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-14-12(13)11-7-9-5-3-4-6-10(9)8-11/h3-9H,2H2,1H3.
What are the key properties of ethyl 3aH-indene-2-carboxylate?
ethyl 3aH-indene-2-carboxylate has a molecular weight of 188.23 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3aH-indene-2-carboxylate is sourced from PubChem (CID 43811245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).