2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid

C11H15N3O5 — CID 80538250

IUPAC2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-7(11(16)17)5-6-12-10(15)8-3-4-9(13(8)2)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyBXAZRNBJJFZEJI-UHFFFAOYSA-N
MW269.26 g/mol
LogP0.77
Rot. Bonds6

About 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid

2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 80538250) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
PubChem CID80538250
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCC(CCNC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)O
InChIInChI=1S/C11H15N3O5/c1-7(11(16)17)5-6-12-10(15)8-3-4-9(13(8)2)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyBXAZRNBJJFZEJI-UHFFFAOYSA-N
XLogP0.77
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 50.77
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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Related Compounds

2-hydroxy-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 114006341
N-(5-iodopentyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107322327
1-methyl-5-nitro-N-(3-piperazin-1-ylpropyl)pyrrole-2-carboxamide
CID 43443335
N-(4-chloropentan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 113376718
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
N-(2-hydroxy-4-methoxy-2-methylbutyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 103712515
4-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]-2-methylbutanoic acid
CID 80538491
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 43394110
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-1-methyl-5-nitropyrrole-2-carboxamide
CID 114751180
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-(3-chloropropyl)-1-methyl-5-nitro-N-propan-2-ylpyrrole-2-carboxamide
CID 63390732
N-(4-bromo-1-methoxybutan-2-yl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 114151305

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid (CID 80538250) is 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid is CC(CCNC(=O)c1ccc([N+](=O)[O-])n1C)C(=O)O.
What is the InChIKey of 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is BXAZRNBJJFZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-7(11(16)17)5-6-12-10(15)8-3-4-9(13(8)2)14(18)19/h3-4,7H,5-6H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid?
2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 269.26 g/mol, XLogP of 0.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 80538250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).