(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one

C10H13ClN2O2 — CID 59541531

IUPAC(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCN[C@@H]1C(=O)N2C(C(C)=O)=C(Cl)CCC12
InChIInChI=1S/C10H13ClN2O2/c1-5(14)9-6(11)3-4-7-8(12-2)10(15)13(7)9/h7-8,12H,3-4H2,1-2H3/t7?,8-/m0/s1
InChIKeyNXMSAIWGKIXTIK-MQWKRIRWSA-N
MW228.68 g/mol
LogP0.62
Rot. Bonds2

About (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one

(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one (PubChem CID 59541531) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one.

Molecular Properties

Compound Name(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one
PubChem CID59541531
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one
SMILESCN[C@@H]1C(=O)N2C(C(C)=O)=C(Cl)CCC12
InChIInChI=1S/C10H13ClN2O2/c1-5(14)9-6(11)3-4-7-8(12-2)10(15)13(7)9/h7-8,12H,3-4H2,1-2H3/t7?,8-/m0/s1
InChIKeyNXMSAIWGKIXTIK-MQWKRIRWSA-N
XLogP0.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one?
The IUPAC name of (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one (CID 59541531) is (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one.
What is the SMILES notation for (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one?
The canonical SMILES for (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one is CN[C@@H]1C(=O)N2C(C(C)=O)=C(Cl)CCC12.
What is the InChIKey of (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one?
The InChIKey is NXMSAIWGKIXTIK-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-5(14)9-6(11)3-4-7-8(12-2)10(15)13(7)9/h7-8,12H,3-4H2,1-2H3/t7?,8-/m0/s1.
What are the key properties of (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one?
(7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one has a molecular weight of 228.68 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-acetyl-3-chloro-7-(methylamino)-1-azabicyclo[4.2.0]oct-2-en-8-one is sourced from PubChem (CID 59541531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).