1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid

C13H13BrN2O5 — CID 102775325

IUPAC1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1C(=O)O
InChIInChI=1S/C13H13BrN2O5/c1-7-4-5-15(11(7)13(18)19)12(17)9-6-8(16(20)21)2-3-10(9)14/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)
InChIKeySHVDJDHIGUVLFX-UHFFFAOYSA-N
MW357.16 g/mol
LogP2.29
Rot. Bonds3

About 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid

1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775325) has the molecular formula C13H13BrN2O5 and a molecular weight of 357.16 g/mol. Its IUPAC name is 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775325
Molecular FormulaC13H13BrN2O5
Molecular Weight357.16 g/mol
Exact Mass356.00
IUPAC Name1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1C(=O)O
InChIInChI=1S/C13H13BrN2O5/c1-7-4-5-15(11(7)13(18)19)12(17)9-6-8(16(20)21)2-3-10(9)14/h2-3,6-7,11H,4-5H2,1H3,(H,18,19)
InChIKeySHVDJDHIGUVLFX-UHFFFAOYSA-N
XLogP2.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.16
LogP ≤ 52.29
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'}

Analyze 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 103440998
1-(2-bromo-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776497
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 114960224
[2-(aminomethyl)pyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 115312066
(3R)-1-(2-bromo-5-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81128052
1-(2-bromo-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070303
[2-(aminomethyl)-4-methylpiperazin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 80503915
4-(2-bromo-5-nitrobenzoyl)-3-methylpiperazine-2,6-dione
CID 66061545
[(3S)-3-aminopyrrolidin-1-yl]-(2-bromo-5-nitrophenyl)methanone
CID 113282398
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
(2-bromo-5-nitrophenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 113253892
1-(2-bromo-5-nitrobenzoyl)-4-methylpyrrolidin-2-one
CID 63100807

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102775325) is 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Br)C1C(=O)O.
What is the InChIKey of 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is SHVDJDHIGUVLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O5/c1-7-4-5-15(11(7)13(18)19)12(17)9-6-8(16(20)21)2-3-10(9)14/h2-3,6-7,11H,4-5H2,1H3,(H,18,19).
What are the key properties of 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 357.16 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-nitrobenzoyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).