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

C15H13ClN2O4 — CID 802566

IUPAC(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4/c1-8-2-4-10(7-13(8)18(21)22)17-14(19)11-5-3-9(16)6-12(11)15(17)20/h2-4,7,11-12H,5-6H2,1H3/t11-,12+/m0/s1
InChIKeyCDDIINQPQIMWTL-NWDGAFQWSA-N
MW320.73 g/mol
LogP2.93
Rot. Bonds2

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

(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 802566) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID802566
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H13ClN2O4/c1-8-2-4-10(7-13(8)18(21)22)17-14(19)11-5-3-9(16)6-12(11)15(17)20/h2-4,7,11-12H,5-6H2,1H3/t11-,12+/m0/s1
InChIKeyCDDIINQPQIMWTL-NWDGAFQWSA-N
XLogP2.93
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

(3aR,7aS)-5,6-dimethyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 845827
(3aS,7aR)-2-[4-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-5-chloro-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1114628
(3aS,4R,7aS)-4-methyl-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6544978
(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
CID 11904871
(1R,2R,6S,7S,8S,10S)-4-(4-methyl-3-nitrophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 50903796
(1R,2R,6R,7R)-4-(4-methyl-3-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 124763481
(3aS,4R,7S,7aR)-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 749867
(3aS,7aR)-5-chloro-2-(3-methoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 890210
5-chloro-2-(3-hydroxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2870981
(3aS,7aR)-2-(3,4-dichlorophenyl)-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 6991136
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methyl-5-nitrophenyl)acetamide
CID 3544944
3-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 6952927

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 802566) is (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1ccc(N2C(=O)[C@H]3CC=C(Cl)C[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is CDDIINQPQIMWTL-NWDGAFQWSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-8-2-4-10(7-13(8)18(21)22)17-14(19)11-5-3-9(16)6-12(11)15(17)20/h2-4,7,11-12H,5-6H2,1H3/t11-,12+/m0/s1.
What are the key properties of (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 320.73 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 802566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).