butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate

C20H19N3O6 — CID 2301689

IUPACbutyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-2-3-10-29-20(26)13-4-6-14(7-5-13)21-12-22-18(24)16-9-8-15(23(27)28)11-17(16)19(22)25/h4-9,11,21H,2-3,10,12H2,1H3
InChIKeyZYPRETFUVWHRII-UHFFFAOYSA-N
MW397.39 g/mol
LogP3.22
Rot. Bonds8

About butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate

butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate (PubChem CID 2301689) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate
PubChem CID2301689
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Namebutyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate
SMILESCCCCOC(=O)c1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-2-3-10-29-20(26)13-4-6-14(7-5-13)21-12-22-18(24)16-9-8-15(23(27)28)11-17(16)19(22)25/h4-9,11,21H,2-3,10,12H2,1H3
InChIKeyZYPRETFUVWHRII-UHFFFAOYSA-N
XLogP3.22
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
butyl 4-[[2-(4-nitroanilino)-2-oxoethyl]amino]benzoate
CID 9084232
2-[(4-methyl-3-nitroanilino)methyl]-5-nitroisoindole-1,3-dione
CID 5202744
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282
3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
butyl 4-[(2-methoxy-5-nitrophenyl)sulfonylamino]benzoate
CID 8822475
butyl 4-[(4-nitrophenyl)sulfonylamino]benzoate
CID 3688898
2-butoxyethyl 4-nitrobenzoate
CID 3018330
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(2R)-pentan-2-yl]acetamide
CID 2706855
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[[4-(4-nitrophenyl)anilino]methyl]isoindole-1,3-dione
CID 1373043

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate?
The IUPAC name of butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate (CID 2301689) is butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate.
What is the SMILES notation for butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate?
The canonical SMILES for butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate is CCCCOC(=O)c1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate?
The InChIKey is ZYPRETFUVWHRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-2-3-10-29-20(26)13-4-6-14(7-5-13)21-12-22-18(24)16-9-8-15(23(27)28)11-17(16)19(22)25/h4-9,11,21H,2-3,10,12H2,1H3.
What are the key properties of butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate?
butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate has a molecular weight of 397.39 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(5-nitro-1,3-dioxoisoindol-2-yl)methylamino]benzoate is sourced from PubChem (CID 2301689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).