1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one

C11H16ClNO — CID 87798987

IUPAC1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one
SMILESO=C(CCl)CN1CC2CC=CCC2C1
InChIInChI=1S/C11H16ClNO/c12-5-11(14)8-13-6-9-3-1-2-4-10(9)7-13/h1-2,9-10H,3-8H2
InChIKeyPBTBVLBCMYIEMT-UHFFFAOYSA-N
MW213.71 g/mol
LogP1.69
Rot. Bonds3

About 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one

1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one (PubChem CID 87798987) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one.

Molecular Properties

Compound Name1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one
PubChem CID87798987
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC Name1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one
SMILESO=C(CCl)CN1CC2CC=CCC2C1
InChIInChI=1S/C11H16ClNO/c12-5-11(14)8-13-6-9-3-1-2-4-10(9)7-13/h1-2,9-10H,3-8H2
InChIKeyPBTBVLBCMYIEMT-UHFFFAOYSA-N
XLogP1.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one?
The IUPAC name of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one (CID 87798987) is 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one.
What is the SMILES notation for 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one?
The canonical SMILES for 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one is O=C(CCl)CN1CC2CC=CCC2C1.
What is the InChIKey of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one?
The InChIKey is PBTBVLBCMYIEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c12-5-11(14)8-13-6-9-3-1-2-4-10(9)7-13/h1-2,9-10H,3-8H2.
What are the key properties of 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one?
1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one has a molecular weight of 213.71 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-3-chloropropan-2-one is sourced from PubChem (CID 87798987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).