3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

C12H10ClNO3 — CID 115009998

IUPAC3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C12H10ClNO3/c13-7-3-1-2-4-8(7)14-11(16)9-6(5-15)10(9)12(14)17/h1-4,6,9-10,15H,5H2
InChIKeyOPQBDUNUWGCKST-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.07
Rot. Bonds2

About 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione

3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 115009998) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID115009998
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESO=C1C2C(CO)C2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C12H10ClNO3/c13-7-3-1-2-4-8(7)14-11(16)9-6(5-15)10(9)12(14)17/h1-4,6,9-10,15H,5H2
InChIKeyOPQBDUNUWGCKST-UHFFFAOYSA-N
XLogP1.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6S,7R,8S,9S)-4-(2-chlorophenyl)-8,9-dihydroxy-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7006863
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124720573
2-(2-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5027397
(1R,2S,6R,7S)-10-benzhydrylidene-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1040305
(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98104144
6-(aminomethyl)-3-(2-hydroxyphenyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115010000
4-(2-chlorophenyl)-6-(hydroxymethyl)piperazin-2-one
CID 117026759
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
(15R,19R)-17-(2-chlorophenyl)-1,8-dimethyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40573589
(1R,3aS,6aS)-5-(2-chlorophenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 99734854
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 115009998) is 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is O=C1C2C(CO)C2C(=O)N1c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is OPQBDUNUWGCKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c13-7-3-1-2-4-8(7)14-11(16)9-6(5-15)10(9)12(14)17/h1-4,6,9-10,15H,5H2.
What are the key properties of 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione?
3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 251.67 g/mol, XLogP of 1.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 115009998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).