tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate

C14H17N3O4 — CID 139390065

IUPACtert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-13(18)16-7-6-11(9-16)10-4-5-12(15-8-10)17(19)20/h4-6,8H,7,9H2,1-3H3
InChIKeyPXLLRQJMUUPEEV-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.62
Rot. Bonds2

About tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate

tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 139390065) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID139390065
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Nametert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])nc2)C1
InChIInChI=1S/C14H17N3O4/c1-14(2,3)21-13(18)16-7-6-11(9-16)10-4-5-12(15-8-10)17(19)20/h4-6,8H,7,9H2,1-3H3
InChIKeyPXLLRQJMUUPEEV-UHFFFAOYSA-N
XLogP2.62
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.62
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

tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
5-bromo-2-nitropyridine;tert-butyl 4-(6-nitro-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate;methane
CID 159638063
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 3-pyrimidin-4-yl-2,5-dihydropyrrole-1-carboxylate
CID 139553316
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 3-pyrimidin-2-yl-2,5-dihydropyrrole-1-carboxylate
CID 153394118
CID 169205520
CID 169205520
tert-butyl 4-(6-methoxy-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 154620521
tert-butyl 3-(2-methoxy-4-nitrophenyl)-2,5-dihydropyrrole-1-carboxylate
CID 134589298
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 3-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2,5-dihydropyrrole-1-carboxylate
CID 155258258
tert-butyl 4-[6-[hydroxy(methyl)amino]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123296836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate (CID 139390065) is tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc([N+](=O)[O-])nc2)C1.
What is the InChIKey of tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is PXLLRQJMUUPEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-14(2,3)21-13(18)16-7-6-11(9-16)10-4-5-12(15-8-10)17(19)20/h4-6,8H,7,9H2,1-3H3.
What are the key properties of tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate?
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 291.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 139390065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).