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

C14H14N2O4 — CID 43671989

IUPAC5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)ccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4/c1-2-9-15-12(7-8-13(15)14(17)18)10-3-5-11(6-4-10)16(19)20/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyAUJGOTZUCWKOBT-UHFFFAOYSA-N
MW274.28 g/mol
LogP3.17
Rot. Bonds5

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

5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid (PubChem CID 43671989) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
PubChem CID43671989
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
SMILESCCCn1c(C(=O)O)ccc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H14N2O4/c1-2-9-15-12(7-8-13(15)14(17)18)10-3-5-11(6-4-10)16(19)20/h3-8H,2,9H2,1H3,(H,17,18)
InChIKeyAUJGOTZUCWKOBT-UHFFFAOYSA-N
XLogP3.17
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 53.17
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-(4-bromo-3-nitrophenyl)-1-propylpyrrole-2-carboxylic acid
CID 79760185
1-propyl-5-[4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 43671676
3-amino-6-(4-nitrophenyl)-1-pentylpyridin-2-one
CID 82467243
6-(3-nitrophenyl)-2-oxo-1-propylpyridine-3-carboxylic acid
CID 82099816
5-(1-benzothiophen-5-yl)-1-propylpyrrole-2-carboxylic acid
CID 65473973
5-(3-chloro-4-nitrophenyl)-1-ethylpyrrole-2-carboxylic acid
CID 82865012
2-[1-methyl-6-(4-nitrophenyl)-2-oxo-3-pyridinyl]acetic acid
CID 82517008
3-(hydroxymethyl)-1-(2-methylpropyl)-6-(4-nitrophenyl)pyridin-2-one
CID 82516944
3-(4-nitrophenyl)-4-propyl-1,2,4-oxadiazol-5-one
CID 56850309
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
1-butyl-2-(4-nitrophenyl)indole
CID 12654268
2-(2-imino-3-propylbenzimidazol-1-yl)-1-(4-nitrophenyl)ethanone
CID 745106

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
The IUPAC name of 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid (CID 43671989) is 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
The canonical SMILES for 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid is CCCn1c(C(=O)O)ccc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
The InChIKey is AUJGOTZUCWKOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-9-15-12(7-8-13(15)14(17)18)10-3-5-11(6-4-10)16(19)20/h3-8H,2,9H2,1H3,(H,17,18).
What are the key properties of 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid?
5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-1-propylpyrrole-2-carboxylic acid is sourced from PubChem (CID 43671989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).