(2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one

C10H13NO — CID 90136100

IUPAC(2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESC=C1NC(=O)[C@H]2C3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C10H13NO/c1-5-8-6-2-3-7(4-6)9(8)10(12)11-5/h6-9H,1-4H2,(H,11,12)/t6-,7?,8+,9-/m0/s1
InChIKeyMZGNNOVZEPUUKN-ZZMKPFPKSA-N
MW163.22 g/mol
LogP1.29
Rot. Bonds

About (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one

(2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 90136100) has the molecular formula C10H13NO and a molecular weight of 163.22 g/mol. Its IUPAC name is (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one
PubChem CID90136100
Molecular FormulaC10H13NO
Molecular Weight163.22 g/mol
Exact Mass163.10
IUPAC Name(2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESC=C1NC(=O)[C@H]2C3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C10H13NO/c1-5-8-6-2-3-7(4-6)9(8)10(12)11-5/h6-9H,1-4H2,(H,11,12)/t6-,7?,8+,9-/m0/s1
InChIKeyMZGNNOVZEPUUKN-ZZMKPFPKSA-N
XLogP1.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one (CID 90136100) is (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one is C=C1NC(=O)[C@H]2C3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is MZGNNOVZEPUUKN-ZZMKPFPKSA-N. The full InChI is InChI=1S/C10H13NO/c1-5-8-6-2-3-7(4-6)9(8)10(12)11-5/h6-9H,1-4H2,(H,11,12)/t6-,7?,8+,9-/m0/s1.
What are the key properties of (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one?
(2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 163.22 g/mol, XLogP of 1.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R,7S)-5-methylidene-4-azatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 90136100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).