(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C17H13BrN2O4 — CID 98198491

IUPAC(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C17H13BrN2O4/c18-11-7-8(20(23)24)1-4-12(11)19-15(21)13-9-2-3-10(14(13)16(19)22)17(9)5-6-17/h1-4,7,9-10,13-14H,5-6H2/t9-,10-,13-,14+/m1/s1
InChIKeyFFAHMWNZQNAWQE-MHWZDGSBSA-N
MW389.21 g/mol
LogP3.06
Rot. Bonds2

About (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 98198491) has the molecular formula C17H13BrN2O4 and a molecular weight of 389.21 g/mol. Its IUPAC name is (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID98198491
Molecular FormulaC17H13BrN2O4
Molecular Weight389.21 g/mol
Exact Mass388.01
IUPAC Name(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C17H13BrN2O4/c18-11-7-8(20(23)24)1-4-12(11)19-15(21)13-9-2-3-10(14(13)16(19)22)17(9)5-6-17/h1-4,7,9-10,13-14H,5-6H2/t9-,10-,13-,14+/m1/s1
InChIKeyFFAHMWNZQNAWQE-MHWZDGSBSA-N
XLogP3.06
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.21
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(1R,2R,6S,7R)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98198189
(1S,2R,6S,7S)-4-(2-chloro-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069171
(1R,2S,6S,7R)-4-(2-methyl-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98247564
(1R,2S,6S,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98070333
(1R,2R,6R,7R)-4-(2-bromo-4-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100868867
(1S,2S,6S,7S)-4-(2-methoxy-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98069170
(1R,2S,6R,7R,8R,10S)-4-(2-bromo-4-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100811584
(1S,2R,6S,7R)-4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7128200
4-(4-bromo-2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2844229
(1S,2S,6S,7S)-4-(2-methoxy-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98070346
(1R,2S,6S,7R)-4-(3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124718118
(1S,2S,6S,7R)-4-(2-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11880190

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 98198491) is (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1ccc([N+](=O)[O-])cc1Br)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is FFAHMWNZQNAWQE-MHWZDGSBSA-N. The full InChI is InChI=1S/C17H13BrN2O4/c18-11-7-8(20(23)24)1-4-12(11)19-15(21)13-9-2-3-10(14(13)16(19)22)17(9)5-6-17/h1-4,7,9-10,13-14H,5-6H2/t9-,10-,13-,14+/m1/s1.
What are the key properties of (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 389.21 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7R)-4-(2-bromo-4-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 98198491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).