3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

C16H14ClNO3 — CID 103552228

IUPAC3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cc(C#CCO)ccc1Cl
InChIInChI=1S/C16H14ClNO3/c17-13-6-3-10(2-1-7-19)8-14(13)18-15(20)11-4-5-12(9-11)16(18)21/h3,6,8,11-12,19H,4-5,7,9H2
InChIKeyWPIQGIOUJZTJBE-UHFFFAOYSA-N
MW303.75 g/mol
LogP1.97
Rot. Bonds1

About 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione

3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 103552228) has the molecular formula C16H14ClNO3 and a molecular weight of 303.75 g/mol. Its IUPAC name is 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID103552228
Molecular FormulaC16H14ClNO3
Molecular Weight303.75 g/mol
Exact Mass303.07
IUPAC Name3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESO=C1C2CCC(C2)C(=O)N1c1cc(C#CCO)ccc1Cl
InChIInChI=1S/C16H14ClNO3/c17-13-6-3-10(2-1-7-19)8-14(13)18-15(20)11-4-5-12(9-11)16(18)21/h3,6,8,11-12,19H,4-5,7,9H2
InChIKeyWPIQGIOUJZTJBE-UHFFFAOYSA-N
XLogP1.97
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552238
1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 62909411
2-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 79873573
3-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103552231
3-(4-chloro-2-iodophenyl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 107640934
3-[3-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60814839
1-[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]ethanone
CID 169485230
3-[4-(azepan-1-ylsulfonyl)-3-chlorophenyl]prop-2-yn-1-ol
CID 60824588
(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846
3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-4-chlorobenzonitrile
CID 104962986
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2-methylcyclopentane-1-carboxamide
CID 107181329
N-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002367

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione (CID 103552228) is 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is O=C1C2CCC(C2)C(=O)N1c1cc(C#CCO)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is WPIQGIOUJZTJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO3/c17-13-6-3-10(2-1-7-19)8-14(13)18-15(20)11-4-5-12(9-11)16(18)21/h3,6,8,11-12,19H,4-5,7,9H2.
What are the key properties of 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 303.75 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 103552228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).