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

C17H16ClNO2 — CID 7099604

IUPAC(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C2=O)cc1Cl
InChIInChI=1S/C17H16ClNO2/c1-9-3-6-12(8-13(9)18)19-15(20)14-10-4-5-11(7-10)17(14,2)16(19)21/h3-6,8,10-11,14H,7H2,1-2H3/t10-,11+,14-,17+/m1/s1
InChIKeyXRWULCVLPOMGLZ-VYTXNUKWSA-N
MW301.77 g/mol
LogP3.35
Rot. Bonds1

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

(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 7099604) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID7099604
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C2=O)cc1Cl
InChIInChI=1S/C17H16ClNO2/c1-9-3-6-12(8-13(9)18)19-15(20)14-10-4-5-11(7-10)17(14,2)16(19)21/h3-6,8,10-11,14H,7H2,1-2H3/t10-,11+,14-,17+/m1/s1
InChIKeyXRWULCVLPOMGLZ-VYTXNUKWSA-N
XLogP3.35
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.35
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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Related Compounds

(1S,2S,6S,7R)-4-[4-(4-chlorophenoxy)phenyl]-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11880519
2-methyl-4-[4-(2-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 2902068
(1R,2R,6R,7R)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124719336
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 6541589
3-[(1S,2S,6S,7R)-2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 11880654
(1S,2S,6S,7S)-4-(2,3-dimethylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23351858
17-[3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 4303079
(1R,2R,6S,7R)-2-methyl-4-[4-(5-methyl-2-propan-2-ylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98256447
4-(2,5-ditert-butylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 78182252
(1S,2R,6S,7S)-4-(2-methoxyphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 22107724
(3aR,4S,7R,7aR)-2-(3-chloro-4-methylphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 6544857
(1S,2R,6R,7S)-1,7,8,9,10,10-hexachloro-4-(3-chloro-4-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98492201

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 7099604) is (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@]3(C)C2=O)cc1Cl.
What is the InChIKey of (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is XRWULCVLPOMGLZ-VYTXNUKWSA-N. The full InChI is InChI=1S/C17H16ClNO2/c1-9-3-6-12(8-13(9)18)19-15(20)14-10-4-5-11(7-10)17(14,2)16(19)21/h3-6,8,10-11,14H,7H2,1-2H3/t10-,11+,14-,17+/m1/s1.
What are the key properties of (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 301.77 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 7099604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).