1-hexyl-4-nitropyrrole-2-carboxylic acid

C11H16N2O4 — CID 61294611

IUPAC1-hexyl-4-nitropyrrole-2-carboxylic acid
SMILESCCCCCCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H16N2O4/c1-2-3-4-5-6-12-8-9(13(16)17)7-10(12)11(14)15/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyBURWMYVODGPFFD-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.67
Rot. Bonds7

About 1-hexyl-4-nitropyrrole-2-carboxylic acid

1-hexyl-4-nitropyrrole-2-carboxylic acid (PubChem CID 61294611) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-hexyl-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-hexyl-4-nitropyrrole-2-carboxylic acid
PubChem CID61294611
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name1-hexyl-4-nitropyrrole-2-carboxylic acid
SMILESCCCCCCn1cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H16N2O4/c1-2-3-4-5-6-12-8-9(13(16)17)7-10(12)11(14)15/h7-8H,2-6H2,1H3,(H,14,15)
InChIKeyBURWMYVODGPFFD-UHFFFAOYSA-N
XLogP2.67
TPSA85.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
1-[2-(2-methylpyrazol-3-yl)ethyl]-4-nitropyrrole-2-carboxylic acid
CID 103003647
1-[2-(tert-butylamino)-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61292573
1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]-4-nitropyrrole-2-carboxylic acid
CID 61293687
1-[(3-ethylimidazol-4-yl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 66153570
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
CID 115318930
4-nitro-1-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrole-2-carboxylic acid
CID 61495611
4-nitro-1-[2-(oxolan-2-yl)ethyl]pyrrole-2-carboxylic acid
CID 65162891
(2S,3R)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]butanoic acid
CID 104964809
ethyl 1-(3-cyanopropyl)-4-nitropyrrole-2-carboxylate
CID 121223294

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-hexyl-4-nitropyrrole-2-carboxylic acid (CID 61294611) is 1-hexyl-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-hexyl-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-hexyl-4-nitropyrrole-2-carboxylic acid is CCCCCCn1cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 1-hexyl-4-nitropyrrole-2-carboxylic acid?
The InChIKey is BURWMYVODGPFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-2-3-4-5-6-12-8-9(13(16)17)7-10(12)11(14)15/h7-8H,2-6H2,1H3,(H,14,15).
What are the key properties of 1-hexyl-4-nitropyrrole-2-carboxylic acid?
1-hexyl-4-nitropyrrole-2-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 61294611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).