(6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

C10H11ClN2O3 — CID 118106857

IUPAC(6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCc1c(Cl)nc2n(c1=O)[C@H](C(=O)O)CC2
InChIInChI=1S/C10H11ClN2O3/c1-2-5-8(11)12-7-4-3-6(10(15)16)13(7)9(5)14/h6H,2-4H2,1H3,(H,15,16)/t6-/m0/s1
InChIKeyYUBAPOGZHSHOIH-LURJTMIESA-N
MW242.66 g/mol
LogP1.03
Rot. Bonds2

About (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid

(6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (PubChem CID 118106857) has the molecular formula C10H11ClN2O3 and a molecular weight of 242.66 g/mol. Its IUPAC name is (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name(6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
PubChem CID118106857
Molecular FormulaC10H11ClN2O3
Molecular Weight242.66 g/mol
Exact Mass242.05
IUPAC Name(6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid
SMILESCCc1c(Cl)nc2n(c1=O)[C@H](C(=O)O)CC2
InChIInChI=1S/C10H11ClN2O3/c1-2-5-8(11)12-7-4-3-6(10(15)16)13(7)9(5)14/h6H,2-4H2,1H3,(H,15,16)/t6-/m0/s1
InChIKeyYUBAPOGZHSHOIH-LURJTMIESA-N
XLogP1.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.66
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The IUPAC name of (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid (CID 118106857) is (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid.
What is the SMILES notation for (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The canonical SMILES for (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is CCc1c(Cl)nc2n(c1=O)[C@H](C(=O)O)CC2.
What is the InChIKey of (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
The InChIKey is YUBAPOGZHSHOIH-LURJTMIESA-N. The full InChI is InChI=1S/C10H11ClN2O3/c1-2-5-8(11)12-7-4-3-6(10(15)16)13(7)9(5)14/h6H,2-4H2,1H3,(H,15,16)/t6-/m0/s1.
What are the key properties of (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid?
(6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid has a molecular weight of 242.66 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-chloro-3-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 118106857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).