3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate

C17H14N4O6 — CID 75401363

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N4O6/c18-14-13(8-10(9-19-14)21(25)26)17(24)27-7-3-6-20-15(22)11-4-1-2-5-12(11)16(20)23/h1-2,4-5,8-9H,3,6-7H2,(H2,18,19)
InChIKeyHJEIZTOZGHGKAV-UHFFFAOYSA-N
MW370.32 g/mol
LogP1.42
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate

3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate (PubChem CID 75401363) has the molecular formula C17H14N4O6 and a molecular weight of 370.32 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate
PubChem CID75401363
Molecular FormulaC17H14N4O6
Molecular Weight370.32 g/mol
Exact Mass370.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate
SMILESNc1ncc([N+](=O)[O-])cc1C(=O)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N4O6/c18-14-13(8-10(9-19-14)21(25)26)17(24)27-7-3-6-20-15(22)11-4-1-2-5-12(11)16(20)23/h1-2,4-5,8-9H,3,6-7H2,(H2,18,19)
InChIKeyHJEIZTOZGHGKAV-UHFFFAOYSA-N
XLogP1.42
TPSA145.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-(1,3-dioxoisoindol-2-yl)propyl 4-nitrobenzoate
CID 31981429
2-(1,3-dioxoisoindol-2-yl)ethyl 2-chloro-5-nitrobenzoate
CID 2631302
2-[3-(4-nitrophenoxy)propyl]isoindole-1,3-dione
CID 11151533
2-(1,3-dioxoisoindol-2-yl)ethyl 3-nitrobenzoate
CID 2568002
2-[5-(2-hydroxy-4-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 154108109
4-(1,3-dioxoisoindol-2-yl)butyl 2-chloropyridine-3-carboxylate
CID 46790903
2-[4-(4-nitrophenyl)sulfanylbutyl]isoindole-1,3-dione
CID 15349825
4-(1,3-dioxoisoindol-2-yl)butyl pyridine-2-carboxylate
CID 18074643
4-(1,3-dioxoisoindol-2-yl)butyl 2,5-dimethylbenzoate
CID 16523651
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methyl-3-nitrobenzoate
CID 2564560
3-(1,3-dioxoisoindol-2-yl)propyl 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 55393369
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate (CID 75401363) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate is Nc1ncc([N+](=O)[O-])cc1C(=O)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate?
The InChIKey is HJEIZTOZGHGKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6/c18-14-13(8-10(9-19-14)21(25)26)17(24)27-7-3-6-20-15(22)11-4-1-2-5-12(11)16(20)23/h1-2,4-5,8-9H,3,6-7H2,(H2,18,19).
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate has a molecular weight of 370.32 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-amino-5-nitropyridine-3-carboxylate is sourced from PubChem (CID 75401363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).