(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C19H17Cl2NO2 — CID 11900572

IUPAC(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC/C(C)=C1\[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H17Cl2NO2/c1-3-9(2)15-13-4-5-14(15)17-16(13)18(23)22(19(17)24)12-7-10(20)6-11(21)8-12/h4-8,13-14,16-17H,3H2,1-2H3/b15-9-/t13-,14+,16+,17+/m0/s1
InChIKeyDXVUAPWZLBEGEU-WUUDVOMRSA-N
MW362.26 g/mol
LogP4.64
Rot. Bonds2

About (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 11900572) has the molecular formula C19H17Cl2NO2 and a molecular weight of 362.26 g/mol. Its IUPAC name is (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID11900572
Molecular FormulaC19H17Cl2NO2
Molecular Weight362.26 g/mol
Exact Mass361.06
IUPAC Name(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC/C(C)=C1\[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12
InChIInChI=1S/C19H17Cl2NO2/c1-3-9(2)15-13-4-5-14(15)17-16(13)18(23)22(19(17)24)12-7-10(20)6-11(21)8-12/h4-8,13-14,16-17H,3H2,1-2H3/b15-9-/t13-,14+,16+,17+/m0/s1
InChIKeyDXVUAPWZLBEGEU-WUUDVOMRSA-N
XLogP4.64
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 11900572) is (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC/C(C)=C1\[C@H]2C=C[C@@H]1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12.
What is the InChIKey of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is DXVUAPWZLBEGEU-WUUDVOMRSA-N. The full InChI is InChI=1S/C19H17Cl2NO2/c1-3-9(2)15-13-4-5-14(15)17-16(13)18(23)22(19(17)24)12-7-10(20)6-11(21)8-12/h4-8,13-14,16-17H,3H2,1-2H3/b15-9-/t13-,14+,16+,17+/m0/s1.
What are the key properties of (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 362.26 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7S)-10-butan-2-ylidene-4-(3,5-dichlorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 11900572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).