5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

C14H13ClN2O4 — CID 82866022

IUPAC5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)ccc1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H13ClN2O4/c1-8(2)16-11(5-6-13(16)14(18)19)9-3-4-12(17(20)21)10(15)7-9/h3-8H,1-2H3,(H,18,19)
InChIKeyWHROCLCLAYWAGF-UHFFFAOYSA-N
MW308.72 g/mol
LogP4.00
Rot. Bonds4

About 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid

5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 82866022) has the molecular formula C14H13ClN2O4 and a molecular weight of 308.72 g/mol. Its IUPAC name is 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID82866022
Molecular FormulaC14H13ClN2O4
Molecular Weight308.72 g/mol
Exact Mass308.06
IUPAC Name5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid
SMILESCC(C)n1c(C(=O)O)ccc1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H13ClN2O4/c1-8(2)16-11(5-6-13(16)14(18)19)9-3-4-12(17(20)21)10(15)7-9/h3-8H,1-2H3,(H,18,19)
InChIKeyWHROCLCLAYWAGF-UHFFFAOYSA-N
XLogP4.00
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.72
LogP ≤ 54.00
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

5-(3-chloro-4-nitrophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82865012
(1R)-1-(3-chloro-4-nitrophenyl)ethanamine
CID 96955788
5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 79760185
copper;2-nitro-4-propan-2-ylbenzoic acid
CID 175716699
5-(5-chloro-2,1,3-benzothiadiazol-4-yl)-1-propan-2-ylpyrrole-2-carboxylic acid
CID 65473582
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
2-(4-methylphenyl)-5-nitro-1-propan-2-ylpyrrole
CID 142784830
5-(2,5-dimethyl-4-nitrophenyl)-1-methylpyrrole-2-carboxylic acid
CID 103145659
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid (CID 82866022) is 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is CC(C)n1c(C(=O)O)ccc1-c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is WHROCLCLAYWAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O4/c1-8(2)16-11(5-6-13(16)14(18)19)9-3-4-12(17(20)21)10(15)7-9/h3-8H,1-2H3,(H,18,19).
What are the key properties of 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid?
5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 308.72 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-nitrophenyl)-1-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 82866022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).