2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid

C11H16N4O5 — CID 103802930

IUPAC2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H16N4O5/c1-13(2)3-4-14(7-10(16)17)11(18)9-5-8(6-12-9)15(19)20/h5-6,12H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyMTBNVGNPMWLWBD-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.01
Rot. Bonds7

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

2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid (PubChem CID 103802930) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
PubChem CID103802930
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C11H16N4O5/c1-13(2)3-4-14(7-10(16)17)11(18)9-5-8(6-12-9)15(19)20/h5-6,12H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyMTBNVGNPMWLWBD-UHFFFAOYSA-N
XLogP0.01
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.01
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-[butan-2-yl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 60829903
2-[ethyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43794841
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
N-(4-hydroxyphenyl)-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 28741041
4-nitro-N-(piperidin-4-ylmethyl)-N-propyl-1H-pyrrole-2-carboxamide
CID 79702373
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673
N-(2-hydroxyethyl)-4-nitro-N-pentan-3-yl-1H-pyrrole-2-carboxamide
CID 54993693
N-(3-hydroxypropyl)-4-nitro-N-propan-2-yl-1H-pyrrole-2-carboxamide
CID 54916992
2-[methyl(2-methylbutyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 43796134
2-[3-hydroxybutyl(methyl)amino]-1-(4-nitro-1H-pyrrol-2-yl)ethanone
CID 113499704
N-[(4-bromophenyl)methyl]-N-methyl-4-nitro-1H-pyrrole-2-carboxamide
CID 60674521
N-methyl-4-nitro-N-(piperidin-4-ylmethyl)-1H-pyrrole-2-carboxamide
CID 79716251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid (CID 103802930) is 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
The InChIKey is MTBNVGNPMWLWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-13(2)3-4-14(7-10(16)17)11(18)9-5-8(6-12-9)15(19)20/h5-6,12H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid?
2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid has a molecular weight of 284.27 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 103802930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).