ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate

C15H13ClN2O3 — CID 22903618

IUPACethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1C1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C15H13ClN2O3/c1-2-21-15(20)14-17-6-7-18(14)12-8-10-9(13(12)19)4-3-5-11(10)16/h3-7,12H,2,8H2,1H3
InChIKeyDJQRDCMIAYXYGX-UHFFFAOYSA-N
MW304.73 g/mol
LogP2.69
Rot. Bonds3

About ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate

ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate (PubChem CID 22903618) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate
PubChem CID22903618
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Nameethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate
SMILESCCOC(=O)c1nccn1C1Cc2c(Cl)cccc2C1=O
InChIInChI=1S/C15H13ClN2O3/c1-2-21-15(20)14-17-6-7-18(14)12-8-10-9(13(12)19)4-3-5-11(10)16/h3-7,12H,2,8H2,1H3
InChIKeyDJQRDCMIAYXYGX-UHFFFAOYSA-N
XLogP2.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate?
The IUPAC name of ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate (CID 22903618) is ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate.
What is the SMILES notation for ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate?
The canonical SMILES for ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate is CCOC(=O)c1nccn1C1Cc2c(Cl)cccc2C1=O.
What is the InChIKey of ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate?
The InChIKey is DJQRDCMIAYXYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c1-2-21-15(20)14-17-6-7-18(14)12-8-10-9(13(12)19)4-3-5-11(10)16/h3-7,12H,2,8H2,1H3.
What are the key properties of ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate?
ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate has a molecular weight of 304.73 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-chloro-3-oxo-1,2-dihydroinden-2-yl)imidazole-2-carboxylate is sourced from PubChem (CID 22903618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).