2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid

C12H17N3O5 — CID 61008789

IUPAC2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])cn1CC
InChIInChI=1S/C12H17N3O5/c1-3-5-14(8-11(16)17)12(18)10-6-9(15(19)20)7-13(10)4-2/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyZYAXOXSUHPTPTF-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.35
Rot. Bonds7

About 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid

2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid (PubChem CID 61008789) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
PubChem CID61008789
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])cn1CC
InChIInChI=1S/C12H17N3O5/c1-3-5-14(8-11(16)17)12(18)10-6-9(15(19)20)7-13(10)4-2/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyZYAXOXSUHPTPTF-UHFFFAOYSA-N
XLogP1.35
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.35
H-Bond Donors ≤ 51
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'}

Analyze 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[carboxymethyl-(1-ethyl-4-nitropyrrole-2-carbonyl)amino]acetic acid
CID 63651687
2-[(4-chloro-1-ethylpyrrole-2-carbonyl)-propylamino]acetic acid
CID 61009084
1-ethyl-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-4-nitropyrrole-2-carboxamide
CID 43639731
1-ethyl-N-[(2S)-2-hydroxypropyl]-4-nitropyrrole-2-carboxamide
CID 83058880
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 103802782
N-(2-amino-2-methylpropyl)-1-ethyl-4-nitropyrrole-2-carboxamide
CID 113282690
2-[(1,3-diethylpyrazole-5-carbonyl)-propylamino]acetic acid
CID 66121962
5-[(1-ethyl-4-nitropyrrole-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009497
2-[1-(1-ethyl-4-nitropyrrole-2-carbonyl)azetidin-3-yl]acetic acid
CID 64605995
N-(3-aminopropyl)-N-methyl-4-nitro-1-propylpyrrole-2-carboxamide
CID 115318930
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid (CID 61008789) is 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])cn1CC.
What is the InChIKey of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid?
The InChIKey is ZYAXOXSUHPTPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O5/c1-3-5-14(8-11(16)17)12(18)10-6-9(15(19)20)7-13(10)4-2/h6-7H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid?
2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid has a molecular weight of 283.28 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-4-nitropyrrole-2-carbonyl)-propylamino]acetic acid is sourced from PubChem (CID 61008789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).