ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate

C10H13N3O5 — CID 61344417

IUPACethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C10H13N3O5/c1-3-18-10(15)6(2)12-9(14)8-4-7(5-11-8)13(16)17/h4-6,11H,3H2,1-2H3,(H,12,14)
InChIKeyVUBBHHGLAPMVOT-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.60
Rot. Bonds5

About ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate

ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate (PubChem CID 61344417) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
PubChem CID61344417
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Nameethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C10H13N3O5/c1-3-18-10(15)6(2)12-9(14)8-4-7(5-11-8)13(16)17/h4-6,11H,3H2,1-2H3,(H,12,14)
InChIKeyVUBBHHGLAPMVOT-UHFFFAOYSA-N
XLogP0.60
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.60
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

N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
ethyl 2-(4-nitro-1H-pyrrol-2-yl)-2-oxoacetate
CID 137407549
(2S,3R)-3-hydroxy-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 28740968
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
2-methyl-6-[(4-nitro-1H-pyrrole-2-carbonyl)amino]heptanoic acid
CID 65286241
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
CID 43408669
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 81485800
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
ethyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 121003673

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate (CID 61344417) is ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate?
The InChIKey is VUBBHHGLAPMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-3-18-10(15)6(2)12-9(14)8-4-7(5-11-8)13(16)17/h4-6,11H,3H2,1-2H3,(H,12,14).
What are the key properties of ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate?
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate has a molecular weight of 255.23 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 61344417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).