4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid

C8H6N4O5 — CID 61294053

IUPAC4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1ncon1
InChIInChI=1S/C8H6N4O5/c13-8(14)6-1-5(12(15)16)2-11(6)3-7-9-4-17-10-7/h1-2,4H,3H2,(H,13,14)
InChIKeyRITMWCIIDLARLV-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.53
Rot. Bonds4

About 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid

4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid (PubChem CID 61294053) has the molecular formula C8H6N4O5 and a molecular weight of 238.16 g/mol. Its IUPAC name is 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
PubChem CID61294053
Molecular FormulaC8H6N4O5
Molecular Weight238.16 g/mol
Exact Mass238.03
IUPAC Name4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cn1Cc1ncon1
InChIInChI=1S/C8H6N4O5/c13-8(14)6-1-5(12(15)16)2-11(6)3-7-9-4-17-10-7/h1-2,4H,3H2,(H,13,14)
InChIKeyRITMWCIIDLARLV-UHFFFAOYSA-N
XLogP0.53
TPSA124.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.53
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-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid
CID 61495611
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
CID 63738088
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
1-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61292573
1-[(2-methoxy-5-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62160472

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid (CID 61294053) is 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid is O=C(O)c1cc([N+](=O)[O-])cn1Cc1ncon1.
What is the InChIKey of 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid?
The InChIKey is RITMWCIIDLARLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O5/c13-8(14)6-1-5(12(15)16)2-11(6)3-7-9-4-17-10-7/h1-2,4H,3H2,(H,13,14).
What are the key properties of 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid?
4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid has a molecular weight of 238.16 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 61294053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).