[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate

C17H18ClNO5 — CID 71150756

IUPAC[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate
SMILESCOc1cc(C)cc(Cl)c1C1=C(OC(=O)O)C2CCCCN2C1=O
InChIInChI=1S/C17H18ClNO5/c1-9-7-10(18)13(12(8-9)23-2)14-15(24-17(21)22)11-5-3-4-6-19(11)16(14)20/h7-8,11H,3-6H2,1-2H3,(H,21,22)
InChIKeyTXTXRAPBCMOPQW-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.46
Rot. Bonds3

About [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate

[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate (PubChem CID 71150756) has the molecular formula C17H18ClNO5 and a molecular weight of 351.79 g/mol. Its IUPAC name is [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate.

Molecular Properties

Compound Name[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate
PubChem CID71150756
Molecular FormulaC17H18ClNO5
Molecular Weight351.79 g/mol
Exact Mass351.09
IUPAC Name[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate
SMILESCOc1cc(C)cc(Cl)c1C1=C(OC(=O)O)C2CCCCN2C1=O
InChIInChI=1S/C17H18ClNO5/c1-9-7-10(18)13(12(8-9)23-2)14-15(24-17(21)22)11-5-3-4-6-19(11)16(14)20/h7-8,11H,3-6H2,1-2H3,(H,21,22)
InChIKeyTXTXRAPBCMOPQW-UHFFFAOYSA-N
XLogP3.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate?
The IUPAC name of [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate (CID 71150756) is [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate.
What is the SMILES notation for [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate?
The canonical SMILES for [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate is COc1cc(C)cc(Cl)c1C1=C(OC(=O)O)C2CCCCN2C1=O.
What is the InChIKey of [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate?
The InChIKey is TXTXRAPBCMOPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5/c1-9-7-10(18)13(12(8-9)23-2)14-15(24-17(21)22)11-5-3-4-6-19(11)16(14)20/h7-8,11H,3-6H2,1-2H3,(H,21,22).
What are the key properties of [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate?
[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate has a molecular weight of 351.79 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] hydrogen carbonate is sourced from PubChem (CID 71150756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).