ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate

C16H16ClNO3 — CID 71732168

IUPACethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc(Cl)ccc2N2C(=O)CCC12
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)15-9(2)11-8-10(17)4-5-12(11)18-13(15)6-7-14(18)19/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyONSRCDMOZDWRKA-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.19
Rot. Bonds2

About ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate

ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate (PubChem CID 71732168) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate
PubChem CID71732168
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate
SMILESCCOC(=O)C1=C(C)c2cc(Cl)ccc2N2C(=O)CCC12
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)15-9(2)11-8-10(17)4-5-12(11)18-13(15)6-7-14(18)19/h4-5,8,13H,3,6-7H2,1-2H3
InChIKeyONSRCDMOZDWRKA-UHFFFAOYSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate?
The IUPAC name of ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate (CID 71732168) is ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate is CCOC(=O)C1=C(C)c2cc(Cl)ccc2N2C(=O)CCC12.
What is the InChIKey of ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate?
The InChIKey is ONSRCDMOZDWRKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-3-21-16(20)15-9(2)11-8-10(17)4-5-12(11)18-13(15)6-7-14(18)19/h4-5,8,13H,3,6-7H2,1-2H3.
What are the key properties of ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate?
ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-methyl-1-oxo-3,3a-dihydro-2H-pyrrolo[1,2-a]quinoline-4-carboxylate is sourced from PubChem (CID 71732168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).