4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid

C9H10N4O6 — CID 43208890

IUPAC4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C9H10N4O6/c10-6(14)3-5(9(16)17)12-8(15)4-1-2-7(11-4)13(18)19/h1-2,5,11H,3H2,(H2,10,14)(H,12,15)(H,16,17)
InChIKeyFGVMLKYTUNHKAZ-UHFFFAOYSA-N
MW270.20 g/mol
LogP-1.02
Rot. Bonds6

About 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid

4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid (PubChem CID 43208890) has the molecular formula C9H10N4O6 and a molecular weight of 270.20 g/mol. Its IUPAC name is 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
PubChem CID43208890
Molecular FormulaC9H10N4O6
Molecular Weight270.20 g/mol
Exact Mass270.06
IUPAC Name4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid
SMILESNC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O
InChIInChI=1S/C9H10N4O6/c10-6(14)3-5(9(16)17)12-8(15)4-1-2-7(11-4)13(18)19/h1-2,5,11H,3H2,(H2,10,14)(H,12,15)(H,16,17)
InChIKeyFGVMLKYTUNHKAZ-UHFFFAOYSA-N
XLogP-1.02
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.20
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
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

(2S)-4-hydroxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 107822431
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 43630230
5-methoxy-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 81076568
N-(2-aminoethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 60964878
4-amino-2-[(5-chloro-2-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 43216991
(2R)-4-amino-2-[(3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 30110651
2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115283862
(2S)-4-amino-2-[(2-chloro-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141772
N-hex-1-yn-3-yl-5-nitro-1H-pyrrole-2-carboxamide
CID 103528951
(2S)-4-amino-2-[(4-bromo-3-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 61141907
(2R)-4-amino-2-[(2-bromo-5-nitrobenzoyl)amino]-4-oxobutanoic acid
CID 107821539
(2S)-4-amino-2-[(5-nitro-2-oxo-1H-pyridine-3-carbonyl)amino]-4-oxobutanoic acid
CID 63715717

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid (CID 43208890) is 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)c1ccc([N+](=O)[O-])[nH]1)C(=O)O.
What is the InChIKey of 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
The InChIKey is FGVMLKYTUNHKAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O6/c10-6(14)3-5(9(16)17)12-8(15)4-1-2-7(11-4)13(18)19/h1-2,5,11H,3H2,(H2,10,14)(H,12,15)(H,16,17).
What are the key properties of 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid?
4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid has a molecular weight of 270.20 g/mol, XLogP of -1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-nitro-1H-pyrrole-2-carbonyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 43208890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).