(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide

C18H18ClN3O5 — CID 11904871

IUPAC(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5/c1-9-3-5-12(8-15(9)22(26)27)20-16(23)10(2)21-17(24)13-6-4-11(19)7-14(13)18(21)25/h3-5,8,10,13-14H,6-7H2,1-2H3,(H,20,23)/t10-,13+,14-/m0/s1
InChIKeyNELMJURKBWYMHB-GDLCADMTSA-N
MW391.81 g/mol
LogP2.75
Rot. Bonds4

About (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide

(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide (PubChem CID 11904871) has the molecular formula C18H18ClN3O5 and a molecular weight of 391.81 g/mol. Its IUPAC name is (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
PubChem CID11904871
Molecular FormulaC18H18ClN3O5
Molecular Weight391.81 g/mol
Exact Mass391.09
IUPAC Name(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide
SMILESCc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O5/c1-9-3-5-12(8-15(9)22(26)27)20-16(23)10(2)21-17(24)13-6-4-11(19)7-14(13)18(21)25/h3-5,8,10,13-14H,6-7H2,1-2H3,(H,20,23)/t10-,13+,14-/m0/s1
InChIKeyNELMJURKBWYMHB-GDLCADMTSA-N
XLogP2.75
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3-methoxy-4-nitrophenyl)propanamide
CID 7470192
(2R)-2-[(3aR,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dichlorophenyl)propanamide
CID 7446574
ethyl 4-[[(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]benzoate
CID 11904866
(3aR,7aS)-5-chloro-2-(4-methyl-3-nitrophenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 802566
(2S)-2-[(3aS,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoic acid
CID 6544688
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
N-(4-methyl-3-nitrophenyl)-2-propan-2-ylsulfonylpropanamide
CID 60553956
N-(4-methyl-3-nitrophenyl)-2-pyrazol-1-ylpropanamide
CID 47156473
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
2,3-dimethyl-4-(4-methyl-3-nitroanilino)-4-oxobutanoic acid
CID 103496212
(2R)-2-[(3aR,7aS)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-benzylpropanamide
CID 7122106
3-amino-2-methyl-N-(4-methyl-3-nitrophenyl)propanamide
CID 62669230

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide (CID 11904871) is (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide is Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide?
The InChIKey is NELMJURKBWYMHB-GDLCADMTSA-N. The full InChI is InChI=1S/C18H18ClN3O5/c1-9-3-5-12(8-15(9)22(26)27)20-16(23)10(2)21-17(24)13-6-4-11(19)7-14(13)18(21)25/h3-5,8,10,13-14H,6-7H2,1-2H3,(H,20,23)/t10-,13+,14-/m0/s1.
What are the key properties of (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide?
(2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide has a molecular weight of 391.81 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-methyl-3-nitrophenyl)propanamide is sourced from PubChem (CID 11904871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).