ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate

C12H14BrN3O4 — CID 103519790

IUPACethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-2-20-12(17)9-4-3-5-15(9)11-8(13)6-14-7-10(11)16(18)19/h6-7,9H,2-5H2,1H3
InChIKeyWKVKOHFHTYRGNV-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.28
Rot. Bonds4

About ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate

ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate (PubChem CID 103519790) has the molecular formula C12H14BrN3O4 and a molecular weight of 344.17 g/mol. Its IUPAC name is ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
PubChem CID103519790
Molecular FormulaC12H14BrN3O4
Molecular Weight344.17 g/mol
Exact Mass343.02
IUPAC Nameethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1c1c(Br)cncc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrN3O4/c1-2-20-12(17)9-4-3-5-15(9)11-8(13)6-14-7-10(11)16(18)19/h6-7,9H,2-5H2,1H3
InChIKeyWKVKOHFHTYRGNV-UHFFFAOYSA-N
XLogP2.28
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl (2S)-1-(5-bromo-3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 58324356
ethyl 1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79176555
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)pyrrolidine-2-carboxylate
CID 103080502
ethyl 1-(8-nitroisoquinolin-5-yl)pyrrolidine-2-carboxylate
CID 133275061
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
ethyl 1-(5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115539350
ethyl 1-(4-chloro-5-fluoro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 66078232
ethyl 1-(5-bromo-3-methyl-2-pyridinyl)pyrrolidine-2-carboxylate
CID 79718437
ethyl 1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxylate
CID 2973407
ethyl 1-(4-bromo-1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
CID 79399934
ethyl 1-(3-methyl-5-nitrophenyl)piperidine-2-carboxylate
CID 115981674

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate (CID 103519790) is ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1c1c(Br)cncc1[N+](=O)[O-].
What is the InChIKey of ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate?
The InChIKey is WKVKOHFHTYRGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O4/c1-2-20-12(17)9-4-3-5-15(9)11-8(13)6-14-7-10(11)16(18)19/h6-7,9H,2-5H2,1H3.
What are the key properties of ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate?
ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate has a molecular weight of 344.17 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-bromo-5-nitro-4-pyridinyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 103519790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).