(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

C15H14ClNO2 — CID 124720573

IUPAC(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C15H14ClNO2/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(17)19/h1-4,8-9,12-13H,5-7H2/t8-,9-,12+,13+/m0/s1
InChIKeyLGCSVOAULAEOKE-RBJBARPLSA-N
MW275.73 g/mol
LogP2.88
Rot. Bonds1

About (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione

(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (PubChem CID 124720573) has the molecular formula C15H14ClNO2 and a molecular weight of 275.73 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
PubChem CID124720573
Molecular FormulaC15H14ClNO2
Molecular Weight275.73 g/mol
Exact Mass275.07
IUPAC Name(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
SMILESO=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1Cl
InChIInChI=1S/C15H14ClNO2/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(17)19/h1-4,8-9,12-13H,5-7H2/t8-,9-,12+,13+/m0/s1
InChIKeyLGCSVOAULAEOKE-RBJBARPLSA-N
XLogP2.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7S)-4-(2,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871846
(1S,2R,6R,7S)-4-(2-sulfanylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124765665
(1S,2S,6S,7S)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 6593670
(1S,2R,6R,7S)-4-[3-chloro-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 124715938
(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
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
(1R,2S,6S,7S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 11871296
3-(2-chlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009998
(3aR,5R,6S,7aR)-5,6-dibromo-2-(2-chlorophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7115541
(4-chlorophenyl) 2-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 98279004
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione (CID 124720573) is (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is O=C1[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1c1ccccc1Cl.
What is the InChIKey of (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
The InChIKey is LGCSVOAULAEOKE-RBJBARPLSA-N. The full InChI is InChI=1S/C15H14ClNO2/c16-10-3-1-2-4-11(10)17-14(18)12-8-5-6-9(7-8)13(12)15(17)19/h1-4,8-9,12-13H,5-7H2/t8-,9-,12+,13+/m0/s1.
What are the key properties of (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione?
(1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione has a molecular weight of 275.73 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-(2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione is sourced from PubChem (CID 124720573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).