ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate

C13H17N3O5 — CID 78978852

IUPACethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C13H17N3O5/c1-4-6-15(9-12(17)21-5-2)13(18)11-7-10(16(19)20)8-14(11)3/h4,7-8H,1,5-6,9H2,2-3H3
InChIKeyVCSAQASBHKBBBR-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.12
Rot. Bonds7

About ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate

ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate (PubChem CID 78978852) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate
PubChem CID78978852
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Nameethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)C(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C13H17N3O5/c1-4-6-15(9-12(17)21-5-2)13(18)11-7-10(16(19)20)8-14(11)3/h4,7-8H,1,5-6,9H2,2-3H3
InChIKeyVCSAQASBHKBBBR-UHFFFAOYSA-N
XLogP1.12
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate (CID 78978852) is ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)C(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate?
The InChIKey is VCSAQASBHKBBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-4-6-15(9-12(17)21-5-2)13(18)11-7-10(16(19)20)8-14(11)3/h4,7-8H,1,5-6,9H2,2-3H3.
What are the key properties of ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate?
ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate has a molecular weight of 295.30 g/mol, XLogP of 1.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)-prop-2-enylamino]acetate is sourced from PubChem (CID 78978852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).