methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate

C10H13N3O5 — CID 60701979

IUPACmethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C10H13N3O5/c1-6(10(15)18-3)11-9(14)8-4-7(13(16)17)5-12(8)2/h4-6H,1-3H3,(H,11,14)
InChIKeyPZXYXULBNRIOHA-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.22
Rot. Bonds4

About methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate

methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate (PubChem CID 60701979) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
PubChem CID60701979
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Namemethyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
SMILESCOC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])cn1C
InChIInChI=1S/C10H13N3O5/c1-6(10(15)18-3)11-9(14)8-4-7(13(16)17)5-12(8)2/h4-6H,1-3H3,(H,11,14)
InChIKeyPZXYXULBNRIOHA-UHFFFAOYSA-N
XLogP0.22
TPSA103.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate 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

N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
methyl (2S)-2-[(4-acetyl-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 47337732
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 62479993
methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]propanoate
CID 14178530
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
methyl 1-methyl-4-[[1-methyl-4-[[1-methyl-4-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carboxylate
CID 59440204
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134
N-(3-amino-4-methoxyphenyl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 43599966

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate?
The IUPAC name of methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate (CID 60701979) is methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate.
What is the SMILES notation for methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate?
The canonical SMILES for methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate is COC(=O)C(C)NC(=O)c1cc([N+](=O)[O-])cn1C.
What is the InChIKey of methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate?
The InChIKey is PZXYXULBNRIOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c1-6(10(15)18-3)11-9(14)8-4-7(13(16)17)5-12(8)2/h4-6H,1-3H3,(H,11,14).
What are the key properties of methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate?
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate has a molecular weight of 255.23 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate is sourced from PubChem (CID 60701979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).