(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C15H11ClN2O5 — CID 98140438

IUPAC(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H11ClN2O5/c16-9-4-8(18(22)23)5-10(13(9)19)17-14(20)11-6-1-2-7(3-6)12(11)15(17)21/h1-2,4-7,11-12,19H,3H2/t6-,7-,11-,12+/m0/s1
InChIKeyKLCLZWWVASNUES-WBAAPLAPSA-N
MW334.72 g/mol
LogP2.27
Rot. Bonds2

About (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98140438) has the molecular formula C15H11ClN2O5 and a molecular weight of 334.72 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98140438
Molecular FormulaC15H11ClN2O5
Molecular Weight334.72 g/mol
Exact Mass334.04
IUPAC Name(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1O)[C@H]1C=C[C@H]2C1
InChIInChI=1S/C15H11ClN2O5/c16-9-4-8(18(22)23)5-10(13(9)19)17-14(20)11-6-1-2-7(3-6)12(11)15(17)21/h1-2,4-7,11-12,19H,3H2/t6-,7-,11-,12+/m0/s1
InChIKeyKLCLZWWVASNUES-WBAAPLAPSA-N
XLogP2.27
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-5-chloro-2-(3-chloro-2-hydroxy-5-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2188701
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333
4-(2,4,5-trichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21071836
2-chloro-4-nitro-6-(1,2,4-triazol-4-yl)phenol
CID 91679020
(1R,2S,6R,7R)-4-(4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98095959
4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3926269
(1S,2R,6S,7R)-4-(4,5-dimethyl-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 41068736
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(1R,2S,6R,7S)-4-(2-amino-4,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 68543144
(1R,2S,6S,7R,8S,10R)-4-(2-chloro-5-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 99724788
(1R,2S,6S,7S)-4-(4-bromo-2-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880182
(1R,2R,6R,7R)-4-(4-bromo-2-chlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 126295962

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98140438) is (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1cc([N+](=O)[O-])cc(Cl)c1O)[C@H]1C=C[C@H]2C1.
What is the InChIKey of (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is KLCLZWWVASNUES-WBAAPLAPSA-N. The full InChI is InChI=1S/C15H11ClN2O5/c16-9-4-8(18(22)23)5-10(13(9)19)17-14(20)11-6-1-2-7(3-6)12(11)15(17)21/h1-2,4-7,11-12,19H,3H2/t6-,7-,11-,12+/m0/s1.
What are the key properties of (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 334.72 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-(3-chloro-2-hydroxy-5-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98140438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).