1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid

C13H13ClN2O5 — CID 79372268

IUPAC1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c1-7-8(13(18)19)5-6-15(7)12(17)11-9(14)3-2-4-10(11)16(20)21/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyVZOONYOEOIZUJT-UHFFFAOYSA-N
MW312.71 g/mol
LogP2.18
Rot. Bonds3

About 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid

1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372268) has the molecular formula C13H13ClN2O5 and a molecular weight of 312.71 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372268
Molecular FormulaC13H13ClN2O5
Molecular Weight312.71 g/mol
Exact Mass312.05
IUPAC Name1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H13ClN2O5/c1-7-8(13(18)19)5-6-15(7)12(17)11-9(14)3-2-4-10(11)16(20)21/h2-4,7-8H,5-6H2,1H3,(H,18,19)
InChIKeyVZOONYOEOIZUJT-UHFFFAOYSA-N
XLogP2.18
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.71
LogP ≤ 52.18
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

(4R)-3-(2-chloro-6-nitrobenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 63659636
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 63659673
(3-bromo-4-methylpiperidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 102962282
2-chloro-6-nitrobenzoic acid
CID 170923318
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 79372032
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid
CID 102775940
(2-chloro-6-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 115300102
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(3-amino-4-methylpyrrolidin-1-yl)-(2-chloro-6-nitrophenyl)methanone
CID 103576019

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid (CID 79372268) is 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is VZOONYOEOIZUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O5/c1-7-8(13(18)19)5-6-15(7)12(17)11-9(14)3-2-4-10(11)16(20)21/h2-4,7-8H,5-6H2,1H3,(H,18,19).
What are the key properties of 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid?
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 312.71 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).