methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate

C21H22N2O5 — CID 123817864

IUPACmethyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3C)ccc2C1C
InChIInChI=1S/C21H22N2O5/c1-5-19(21(25)28-4)22-13(3)17-8-6-14(11-18(17)20(22)24)16-9-7-15(23(26)27)10-12(16)2/h6-11,13,19H,5H2,1-4H3
InChIKeyOBVPQADHAHGUJZ-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.04
Rot. Bonds5

About methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate

methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate (PubChem CID 123817864) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate
PubChem CID123817864
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Namemethyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate
SMILESCCC(C(=O)OC)N1C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3C)ccc2C1C
InChIInChI=1S/C21H22N2O5/c1-5-19(21(25)28-4)22-13(3)17-8-6-14(11-18(17)20(22)24)16-9-7-15(23(26)27)10-12(16)2/h6-11,13,19H,5H2,1-4H3
InChIKeyOBVPQADHAHGUJZ-UHFFFAOYSA-N
XLogP4.04
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.04
H-Bond Donors ≤ 50
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'}

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Related Compounds

methyl (2S)-2-[(1S)-1-methyl-6-[4-[(4-methylphenyl)carbamothioylamino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoate
CID 140643607
methyl 2-(3-methyl-5-nitro-2-oxo-1-pyridinyl)butanoate
CID 84573279
methyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]butanoate
CID 7665293
ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
1,3-dimethyl-2-(2-methyl-4-nitrophenyl)benzene
CID 23565474
methyl 2-(2-fluoro-5-nitroanilino)butanoate
CID 113292447
methyl 2-[2-(4-methylbenzoyl)imino-5-nitro-1,3-benzothiazol-3-yl]butanoate
CID 89461518
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
N-methyl-1-[3-methyl-4-(3-nitrophenyl)phenyl]methanamine
CID 66479824

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate?
The IUPAC name of methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate (CID 123817864) is methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate.
What is the SMILES notation for methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate?
The canonical SMILES for methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate is CCC(C(=O)OC)N1C(=O)c2cc(-c3ccc([N+](=O)[O-])cc3C)ccc2C1C.
What is the InChIKey of methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate?
The InChIKey is OBVPQADHAHGUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-5-19(21(25)28-4)22-13(3)17-8-6-14(11-18(17)20(22)24)16-9-7-15(23(26)27)10-12(16)2/h6-11,13,19H,5H2,1-4H3.
What are the key properties of methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate?
methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate has a molecular weight of 382.42 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-methyl-5-(2-methyl-4-nitrophenyl)-3-oxo-1H-isoindol-2-yl]butanoate is sourced from PubChem (CID 123817864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).