(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate

C14H15BrN2O5 — CID 18080334

IUPAC(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C14H15BrN2O5/c1-9(13(18)16-6-2-3-7-16)22-14(19)10-4-5-11(15)12(8-10)17(20)21/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyASVHEVQECUBENY-UHFFFAOYSA-N
MW371.19 g/mol
LogP2.53
Rot. Bonds4

About (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate

(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate (PubChem CID 18080334) has the molecular formula C14H15BrN2O5 and a molecular weight of 371.19 g/mol. Its IUPAC name is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate.

Molecular Properties

Compound Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
PubChem CID18080334
Molecular FormulaC14H15BrN2O5
Molecular Weight371.19 g/mol
Exact Mass370.02
IUPAC Name(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate
SMILESCC(OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C14H15BrN2O5/c1-9(13(18)16-6-2-3-7-16)22-14(19)10-4-5-11(15)12(8-10)17(20)21/h4-5,8-9H,2-3,6-7H2,1H3
InChIKeyASVHEVQECUBENY-UHFFFAOYSA-N
XLogP2.53
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 52.53
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

[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765022
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-methyl-4-nitrobenzoate
CID 7759653
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-bromo-3-nitrobenzoate
CID 9459187
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7726026
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-methylsulfonyl-3-nitrobenzoate
CID 42103275
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 2-amino-5-nitrobenzoate
CID 25328012
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392603
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 7725908
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 3-hydroxybenzoate
CID 7790061
[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 4-morpholin-4-yl-3-nitrobenzoate
CID 7378553
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012432
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8940151

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate?
The IUPAC name of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate (CID 18080334) is (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate.
What is the SMILES notation for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate?
The canonical SMILES for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate is CC(OC(=O)c1ccc(Br)c([N+](=O)[O-])c1)C(=O)N1CCCC1.
What is the InChIKey of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate?
The InChIKey is ASVHEVQECUBENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O5/c1-9(13(18)16-6-2-3-7-16)22-14(19)10-4-5-11(15)12(8-10)17(20)21/h4-5,8-9H,2-3,6-7H2,1H3.
What are the key properties of (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate?
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate has a molecular weight of 371.19 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 4-bromo-3-nitrobenzoate is sourced from PubChem (CID 18080334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).