[(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate

C12H10ClNO4 — CID 100964488

IUPAC[(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate
SMILESCC(=O)O[C@@H]1c2cc(Cl)ccc2O[C@@H]2C(=O)N[C@@H]21
InChIInChI=1S/C12H10ClNO4/c1-5(15)17-10-7-4-6(13)2-3-8(7)18-11-9(10)14-12(11)16/h2-4,9-11H,1H3,(H,14,16)/t9-,10-,11+/m1/s1
InChIKeySYFTYMBHZKKTRA-MXWKQRLJSA-N
MW267.67 g/mol
LogP1.20
Rot. Bonds1

About [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate

[(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate (PubChem CID 100964488) has the molecular formula C12H10ClNO4 and a molecular weight of 267.67 g/mol. Its IUPAC name is [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate.

Molecular Properties

Compound Name[(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate
PubChem CID100964488
Molecular FormulaC12H10ClNO4
Molecular Weight267.67 g/mol
Exact Mass267.03
IUPAC Name[(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate
SMILESCC(=O)O[C@@H]1c2cc(Cl)ccc2O[C@@H]2C(=O)N[C@@H]21
InChIInChI=1S/C12H10ClNO4/c1-5(15)17-10-7-4-6(13)2-3-8(7)18-11-9(10)14-12(11)16/h2-4,9-11H,1H3,(H,14,16)/t9-,10-,11+/m1/s1
InChIKeySYFTYMBHZKKTRA-MXWKQRLJSA-N
XLogP1.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate with MolForge

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Related Compounds

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1-(2-acetyl-5-chloro-3-hydroxy-3H-1-benzofuran-2-yl)ethanone
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1-(5-chloro-2,3-dihydro-1-benzofuran-2-yl)ethanone
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5-chloro-2-methyl-2,3-dihydro-1-benzofuran-3-carbonyl chloride
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[(5R,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 11900952
[9-chloro-2-(4-methoxyphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-phenylmethanone
CID 3121883
[7-chloro-3,3-dimethyl-4-oxo-1-(2-oxo-1-pyridinyl)-1,2-dihydronaphthalen-2-yl] acetate
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[(5S,10bR)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methylphenyl)methanone
CID 7387236
methyl 2-[(5-chloro-2-oxo-1,3-dihydroindol-3-yl)amino]acetate
CID 43190830
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl]acetic acid
CID 40507985
[(5R,10bS)-9-chloro-2-(4-fluorophenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-methoxyphenyl)methanone
CID 92642921
[(5R,10bS)-9-chloro-2-(4-methylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-5-yl]-(4-fluorophenyl)methanone
CID 11946629

Frequently Asked Questions

What is the IUPAC name of [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate?
The IUPAC name of [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate (CID 100964488) is [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate.
What is the SMILES notation for [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate?
The canonical SMILES for [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate is CC(=O)O[C@@H]1c2cc(Cl)ccc2O[C@@H]2C(=O)N[C@@H]21.
What is the InChIKey of [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate?
The InChIKey is SYFTYMBHZKKTRA-MXWKQRLJSA-N. The full InChI is InChI=1S/C12H10ClNO4/c1-5(15)17-10-7-4-6(13)2-3-8(7)18-11-9(10)14-12(11)16/h2-4,9-11H,1H3,(H,14,16)/t9-,10-,11+/m1/s1.
What are the key properties of [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate?
[(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate has a molecular weight of 267.67 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2aS,8R,8aR)-6-chloro-2-oxo-1,2a,8,8a-tetrahydrochromeno[3,2-b]azet-8-yl] acetate is sourced from PubChem (CID 100964488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).