2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid

C11H15N3O5 — CID 60829903

IUPAC2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O5/c1-3-7(2)13(6-10(15)16)11(17)9-4-8(5-12-9)14(18)19/h4-5,7,12H,3,6H2,1-2H3,(H,15,16)
InChIKeyZZFZWZMBIRRMJN-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.25
Rot. Bonds6

About 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid

2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid (PubChem CID 60829903) has the molecular formula C11H15N3O5 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
PubChem CID60829903
Molecular FormulaC11H15N3O5
Molecular Weight269.26 g/mol
Exact Mass269.10
IUPAC Name2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H15N3O5/c1-3-7(2)13(6-10(15)16)11(17)9-4-8(5-12-9)14(18)19/h4-5,7,12H,3,6H2,1-2H3,(H,15,16)
InChIKeyZZFZWZMBIRRMJN-UHFFFAOYSA-N
XLogP1.25
TPSA116.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
CID 54993693
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 103802930
N-(3-hydroxypropyl)-4-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 54916992
2-[butan-2-yl-(2-chloro-5-nitrobenzoyl)amino]acetic acid
CID 60828418
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
2-[butan-2-yl-(3-methyl-4-nitrobenzoyl)amino]acetic acid
CID 60829723
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-butan-2-ylamino]acetic acid
CID 119954784
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
2-[butyl(ethyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794170

Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid (CID 60829903) is 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is ZZFZWZMBIRRMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O5/c1-3-7(2)13(6-10(15)16)11(17)9-4-8(5-12-9)14(18)19/h4-5,7,12H,3,6H2,1-2H3,(H,15,16).
What are the key properties of 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 269.26 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 60829903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).