4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid

C11H12N4O5 — CID 61495611

IUPAC4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCCc1nc(Cn2cc([N+](=O)[O-])cc2C(=O)O)no1
InChIInChI=1S/C11H12N4O5/c1-2-3-10-12-9(13-20-10)6-14-5-7(15(18)19)4-8(14)11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyROVBCJGTLBAYRJ-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.48
Rot. Bonds6

About 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid

4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid (PubChem CID 61495611) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid
PubChem CID61495611
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Name4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid
SMILESCCCc1nc(Cn2cc([N+](=O)[O-])cc2C(=O)O)no1
InChIInChI=1S/C11H12N4O5/c1-2-3-10-12-9(13-20-10)6-14-5-7(15(18)19)4-8(14)11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17)
InChIKeyROVBCJGTLBAYRJ-UHFFFAOYSA-N
XLogP1.48
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
CID 61294053
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
5-[(6-nitroindol-1-yl)methyl]-3-propyl-1,2,4-oxadiazole
CID 116621104
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one
CID 71823742
1-[4-(4-nitrophenyl)piperazin-1-yl]-4-(3-propyl-1,2,4-oxadiazol-5-yl)butan-1-one
CID 47051177
methyl 1-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-5-nitro-2-oxopyridine-3-carboxylate
CID 78881031

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid (CID 61495611) is 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid is CCCc1nc(Cn2cc([N+](=O)[O-])cc2C(=O)O)no1.
What is the InChIKey of 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is ROVBCJGTLBAYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O5/c1-2-3-10-12-9(13-20-10)6-14-5-7(15(18)19)4-8(14)11(16)17/h4-5H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid?
4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 61495611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).