ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate

C20H18N4O7 — CID 108731973

IUPACethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C20H18N4O7/c1-2-31-20(28)12-8-9-21-15(11-12)22-16(25)7-4-10-23-18(26)13-5-3-6-14(24(29)30)17(13)19(23)27/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,21,22,25)
InChIKeyVHAZEHJAGOZSIY-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.18
Rot. Bonds8

About ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate

ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate (PubChem CID 108731973) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
PubChem CID108731973
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC Nameethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
InChIInChI=1S/C20H18N4O7/c1-2-31-20(28)12-8-9-21-15(11-12)22-16(25)7-4-10-23-18(26)13-5-3-6-14(24(29)30)17(13)19(23)27/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,21,22,25)
InChIKeyVHAZEHJAGOZSIY-UHFFFAOYSA-N
XLogP2.18
TPSA148.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]pyridine-4-carboxylate
CID 108731975
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(4-chloro-2-methoxy-5-methylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174241
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate (CID 108731973) is ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate is CCOC(=O)c1ccnc(NC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.
What is the InChIKey of ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate?
The InChIKey is VHAZEHJAGOZSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-2-31-20(28)12-8-9-21-15(11-12)22-16(25)7-4-10-23-18(26)13-5-3-6-14(24(29)30)17(13)19(23)27/h3,5-6,8-9,11H,2,4,7,10H2,1H3,(H,21,22,25).
What are the key properties of ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate?
ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate has a molecular weight of 426.39 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]pyridine-4-carboxylate is sourced from PubChem (CID 108731973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).