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

C16H15BrN2O2 — CID 23309389

IUPAC(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CNc1ccc(Br)cc1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H15BrN2O2/c17-11-3-5-12(6-4-11)18-8-19-15(20)13-9-1-2-10(7-9)14(13)16(19)21/h1-6,9-10,13-14,18H,7-8H2/t9-,10-,13-,14+/m1/s1
InChIKeyXMHPLDXMHVGPMD-MHWZDGSBSA-N
MW347.21 g/mol
LogP2.63
Rot. Bonds3

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

(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23309389) has the molecular formula C16H15BrN2O2 and a molecular weight of 347.21 g/mol. Its IUPAC name is (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23309389
Molecular FormulaC16H15BrN2O2
Molecular Weight347.21 g/mol
Exact Mass346.03
IUPAC Name(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1CNc1ccc(Br)cc1)[C@@H]1C=C[C@@H]2C1
InChIInChI=1S/C16H15BrN2O2/c17-11-3-5-12(6-4-11)18-8-19-15(20)13-9-1-2-10(7-9)14(13)16(19)21/h1-6,9-10,13-14,18H,7-8H2/t9-,10-,13-,14+/m1/s1
InChIKeyXMHPLDXMHVGPMD-MHWZDGSBSA-N
XLogP2.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6S,7R)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575687
(1R,2R,6S,7S)-4-[(4-methylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 713647
(1S,2R,6S,7R)-4-(anilinomethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7083827
(1S,2R,6S,7S,8R,10R)-4-[(4-bromoanilino)methyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124712709
4-[(4-methoxyanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2876103
(1R,2R,6R,7R)-4-[(4-bromophenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124836504
(1R,2S,6R,7S)-4-[(3-chloroanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7115679
1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311
4-[[3-(trifluoromethyl)anilino]methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 66524073
4-[(2,5-dimethylanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 3116626
(1S,2R,6S,7R)-4-[2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99722784

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23309389) is (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1CNc1ccc(Br)cc1)[C@@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XMHPLDXMHVGPMD-MHWZDGSBSA-N. The full InChI is InChI=1S/C16H15BrN2O2/c17-11-3-5-12(6-4-11)18-8-19-15(20)13-9-1-2-10(7-9)14(13)16(19)21/h1-6,9-10,13-14,18H,7-8H2/t9-,10-,13-,14+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 347.21 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-4-[(4-bromoanilino)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23309389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).