2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid

C13H19N3O5 — CID 43640230

IUPAC2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1cc([N+](=O)[O-])cn1C(C)C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-5-10(13(18)19)14-12(17)11-6-9(16(20)21)7-15(11)8(2)3/h6-8,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyVGGMWSTZFOAUHI-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.96
Rot. Bonds7

About 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid

2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid (PubChem CID 43640230) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
PubChem CID43640230
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Name2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
SMILESCCCC(NC(=O)c1cc([N+](=O)[O-])cn1C(C)C)C(=O)O
InChIInChI=1S/C13H19N3O5/c1-4-5-10(13(18)19)14-12(17)11-6-9(16(20)21)7-15(11)8(2)3/h6-8,10H,4-5H2,1-3H3,(H,14,17)(H,18,19)
InChIKeyVGGMWSTZFOAUHI-UHFFFAOYSA-N
XLogP1.96
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid (CID 43640230) is 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid is CCCC(NC(=O)c1cc([N+](=O)[O-])cn1C(C)C)C(=O)O.
What is the InChIKey of 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid?
The InChIKey is VGGMWSTZFOAUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-5-10(13(18)19)14-12(17)11-6-9(16(20)21)7-15(11)8(2)3/h6-8,10H,4-5H2,1-3H3,(H,14,17)(H,18,19).
What are the key properties of 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid?
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43640230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).