3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid

C14H17ClN2O4 — CID 107191183

IUPAC3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
SMILESCCCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)C1
InChIInChI=1S/C14H17ClN2O4/c1-2-3-9-4-5-16(8-9)13-11(14(18)19)6-10(17(20)21)7-12(13)15/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyCETSUQQVXYGFBP-UHFFFAOYSA-N
MW312.75 g/mol
LogP3.57
Rot. Bonds5

About 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid

3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid (PubChem CID 107191183) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
PubChem CID107191183
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid
SMILESCCCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)C1
InChIInChI=1S/C14H17ClN2O4/c1-2-3-9-4-5-16(8-9)13-11(14(18)19)6-10(17(20)21)7-12(13)15/h6-7,9H,2-5,8H2,1H3,(H,18,19)
InChIKeyCETSUQQVXYGFBP-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
CID 133484696
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
(2-chloro-5-nitrophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 115667738
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
5-amino-3-chloro-2-[3-(2-hydroxyethyl)pyrrolidin-1-yl]benzoic acid
CID 107196910
3-chloro-2-(3,5-dioxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190895
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
3-chloro-2-(4-methyl-3-oxopiperazin-1-yl)-5-nitrobenzoic acid
CID 107190829
3-chloro-2-[cyclopropylmethyl(propyl)amino]-5-nitrobenzoic acid
CID 107190281
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
3-chloro-5-nitro-2-(2-propan-2-ylpyrrolidin-1-yl)benzoic acid
CID 107190883

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid?
The IUPAC name of 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid (CID 107191183) is 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid is CCCC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2C(=O)O)C1.
What is the InChIKey of 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid?
The InChIKey is CETSUQQVXYGFBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-2-3-9-4-5-16(8-9)13-11(14(18)19)6-10(17(20)21)7-12(13)15/h6-7,9H,2-5,8H2,1H3,(H,18,19).
What are the key properties of 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid?
3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid has a molecular weight of 312.75 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-nitro-2-(3-propylpyrrolidin-1-yl)benzoic acid is sourced from PubChem (CID 107191183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).