5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid

C14H13BrN2O4 — CID 79760185

IUPAC5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)ccc1-c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O4/c1-2-7-16-11(5-6-12(16)14(18)19)9-3-4-10(15)13(8-9)17(20)21/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyCEMMQVCLEMXYAC-UHFFFAOYSA-N
MW353.17 g/mol
LogP3.93
Rot. Bonds5

About 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid

5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid (PubChem CID 79760185) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
PubChem CID79760185
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)ccc1-c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H13BrN2O4/c1-2-7-16-11(5-6-12(16)14(18)19)9-3-4-10(15)13(8-9)17(20)21/h3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyCEMMQVCLEMXYAC-UHFFFAOYSA-N
XLogP3.93
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 53.93
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 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-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

5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671989
5-(3-chloro-4-nitrophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82865012
5-(3-methylphenyl)-1-propylpyrrole-2-carboxylic acid
CID 43671767
5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid
CID 65473973
1-propyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671676
3-(4-methyl-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761159
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
3-(4-fluoro-3-nitrophenyl)-1-propylpyrazole-5-carboxylic acid
CID 84761156
2-(4-bromo-3-nitrobenzoyl)butanoic acid
CID 174656966
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-bromo-4-(4-bromophenyl)-2-nitrobenzene
CID 58316117
1-[5-(4-bromo-3-nitrophenyl)furan-2-yl]propan-1-ol
CID 79767941

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid (CID 79760185) is 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid is CCCn1c(C(=O)O)ccc1-c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
The InChIKey is CEMMQVCLEMXYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-2-7-16-11(5-6-12(16)14(18)19)9-3-4-10(15)13(8-9)17(20)21/h3-6,8H,2,7H2,1H3,(H,18,19).
What are the key properties of 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid has a molecular weight of 353.17 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 79760185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).