1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol

C11H14ClNO — CID 130515953

IUPAC1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol
SMILESOC(CCl)CC1NCc2ccccc21
InChIInChI=1S/C11H14ClNO/c12-6-9(14)5-11-10-4-2-1-3-8(10)7-13-11/h1-4,9,11,13-14H,5-7H2
InChIKeyPMSFWYRPKFICTC-UHFFFAOYSA-N
MW211.69 g/mol
LogP1.82
Rot. Bonds3

About 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol

1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol (PubChem CID 130515953) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol
PubChem CID130515953
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol
SMILESOC(CCl)CC1NCc2ccccc21
InChIInChI=1S/C11H14ClNO/c12-6-9(14)5-11-10-4-2-1-3-8(10)7-13-11/h1-4,9,11,13-14H,5-7H2
InChIKeyPMSFWYRPKFICTC-UHFFFAOYSA-N
XLogP1.82
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol?
The IUPAC name of 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol (CID 130515953) is 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol.
What is the SMILES notation for 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol?
The canonical SMILES for 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol is OC(CCl)CC1NCc2ccccc21.
What is the InChIKey of 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol?
The InChIKey is PMSFWYRPKFICTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c12-6-9(14)5-11-10-4-2-1-3-8(10)7-13-11/h1-4,9,11,13-14H,5-7H2.
What are the key properties of 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol?
1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol has a molecular weight of 211.69 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2,3-dihydro-1H-isoindol-1-yl)propan-2-ol is sourced from PubChem (CID 130515953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).