(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C14H18ClNO2 — CID 701541

IUPAC(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C14H18ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h6,10-12H,1-5,7-8H2/t11-,12+/m0/s1
InChIKeyZJJNIUBIMNOBCI-NWDGAFQWSA-N
MW267.76 g/mol
LogP2.84
Rot. Bonds1

About (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 701541) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID701541
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1C1CCCCC1
InChIInChI=1S/C14H18ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h6,10-12H,1-5,7-8H2/t11-,12+/m0/s1
InChIKeyZJJNIUBIMNOBCI-NWDGAFQWSA-N
XLogP2.84
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Related Compounds

(3aR,7aS)-2-cyclohexyl-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 757840
5-chloro-2-(2-piperidin-1-ylethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 90485172
(3aR,6aS)-5-cyclohexyl-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-4,6-dione
CID 129493358
5-chloro-2-[2-(dimethylamino)ethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 126476507
5-chloro-2-(1,2,4-triazol-4-yl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2907875
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 4100088
(3aS,7aS)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701534
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7121376
(3aR,7aR)-2-benzyl-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 701536
3,4-dichloro-1-cyclohexylpyrrole-2,5-dione
CID 729254
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N,N-dimethylacetamide
CID 714898

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 701541) is (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C1[C@H]2CC=C(Cl)C[C@H]2C(=O)N1C1CCCCC1.
What is the InChIKey of (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is ZJJNIUBIMNOBCI-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-9-6-7-11-12(8-9)14(18)16(13(11)17)10-4-2-1-3-5-10/h6,10-12H,1-5,7-8H2/t11-,12+/m0/s1.
What are the key properties of (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 267.76 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-chloro-2-cyclohexyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 701541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).