1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid

C14H17BrN2O4 — CID 65341905

IUPAC1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17BrN2O4/c1-2-5-14(13(18)19)6-7-16(9-14)12-8-10(15)3-4-11(12)17(20)21/h3-4,8H,2,5-7,9H2,1H3,(H,18,19)
InChIKeyKKRGEUVXFIBNAB-UHFFFAOYSA-N
MW357.20 g/mol
LogP3.44
Rot. Bonds5

About 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid

1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 65341905) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID65341905
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2cc(Br)ccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H17BrN2O4/c1-2-5-14(13(18)19)6-7-16(9-14)12-8-10(15)3-4-11(12)17(20)21/h3-4,8H,2,5-7,9H2,1H3,(H,18,19)
InChIKeyKKRGEUVXFIBNAB-UHFFFAOYSA-N
XLogP3.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-(5-fluoro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147525
1-(4-chloro-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63147472
1-(5-methyl-3-nitro-2-pyridinyl)-3-propylpyrrolidine-3-carboxylic acid
CID 66278923
1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
CID 107532845
1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(5-bromo-2-chlorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63145819
1-(1-methyl-4-nitropyrazol-3-yl)-4-propylpiperidine-4-carboxylic acid
CID 103079316
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
1-(5-methyl-2-nitrophenyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982986
1-(4-bromo-2-hydroxybenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63146051
1-(3-chloro-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 104835172
1-(4-bromo-2-fluorobenzoyl)-3-propylpyrrolidine-3-carboxylic acid
CID 63144760

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid (CID 65341905) is 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(c2cc(Br)ccc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is KKRGEUVXFIBNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-2-5-14(13(18)19)6-7-16(9-14)12-8-10(15)3-4-11(12)17(20)21/h3-4,8H,2,5-7,9H2,1H3,(H,18,19).
What are the key properties of 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-nitrophenyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65341905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).