1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid

C14H17ClN2O4 — CID 106977719

IUPAC1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-2-6-14(13(18)19)7-3-8-16(14)12-5-4-10(17(20)21)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyQSCZFJOSIUGFEN-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.47
Rot. Bonds5

About 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid

1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid (PubChem CID 106977719) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid
PubChem CID106977719
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid
SMILESCCCC1(C(=O)O)CCCN1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C14H17ClN2O4/c1-2-6-14(13(18)19)7-3-8-16(14)12-5-4-10(17(20)21)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,18,19)
InChIKeyQSCZFJOSIUGFEN-UHFFFAOYSA-N
XLogP3.47
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 53.47
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-(2-carbamoyl-5-chlorophenyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977619
1-(2-chloro-4-nitrophenyl)-3-methylpiperidin-3-ol
CID 113343728
2-ethyl-1-(5-nitro-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 83076066
1-[(2-chloro-4-nitrophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598848
1-(3-chloro-4-cyano-2-pyridinyl)-2-propylpyrrolidine-2-carboxylic acid
CID 107056599
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-ethyl-1-(3-methyl-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 115981142
1-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]ethanone
CID 2887588
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
2-ethyl-1-(3-fluoro-5-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 83071015
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid (CID 106977719) is 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid is CCCC1(C(=O)O)CCCN1c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid?
The InChIKey is QSCZFJOSIUGFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-6-14(13(18)19)7-3-8-16(14)12-5-4-10(17(20)21)9-11(12)15/h4-5,9H,2-3,6-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid?
1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 106977719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).