methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate

C8H9N3O5 — CID 43408669

IUPACmethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C8H9N3O5/c1-16-7(12)4-10-8(13)6-2-5(3-9-6)11(14)15/h2-3,9H,4H2,1H3,(H,10,13)
InChIKeyQMZVQKIFBJHTST-UHFFFAOYSA-N
MW227.18 g/mol
LogP-0.17
Rot. Bonds4

About methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate

methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate (PubChem CID 43408669) has the molecular formula C8H9N3O5 and a molecular weight of 227.18 g/mol. Its IUPAC name is methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
PubChem CID43408669
Molecular FormulaC8H9N3O5
Molecular Weight227.18 g/mol
Exact Mass227.05
IUPAC Namemethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc([N+](=O)[O-])c[nH]1
InChIInChI=1S/C8H9N3O5/c1-16-7(12)4-10-8(13)6-2-5(3-9-6)11(14)15/h2-3,9H,4H2,1H3,(H,10,13)
InChIKeyQMZVQKIFBJHTST-UHFFFAOYSA-N
XLogP-0.17
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-0.17
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-(3-chloro-2,2-dimethylpropyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 115364680
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 113354459
methyl 4-[methyl-(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoate
CID 54943132
N-(2-aminobutyl)-4-nitro-1H-pyrrole-2-carboxamide
CID 63731145
2-methyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 80538660
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
N-[3-(2-chloroethoxy)propyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 114171349
N-[(5-amino-1-methylpyrazol-4-yl)methyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 79524187
4-nitro-N-(3-sulfamoylpropyl)-1H-pyrrole-2-carboxamide
CID 61131829
(2S)-3,3-dimethyl-2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 61143233
N-(1-hydroxybutan-2-yl)-4-nitro-1H-pyrrole-2-carboxamide
CID 43394223
N-[2-(4-chlorophenyl)ethyl]-4-nitro-1H-pyrrole-2-carboxamide
CID 9403278

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate?
The IUPAC name of methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate (CID 43408669) is methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate.
What is the SMILES notation for methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate?
The canonical SMILES for methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate is COC(=O)CNC(=O)c1cc([N+](=O)[O-])c[nH]1.
What is the InChIKey of methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate?
The InChIKey is QMZVQKIFBJHTST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O5/c1-16-7(12)4-10-8(13)6-2-5(3-9-6)11(14)15/h2-3,9H,4H2,1H3,(H,10,13).
What are the key properties of methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate?
methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate has a molecular weight of 227.18 g/mol, XLogP of -0.17, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]acetate is sourced from PubChem (CID 43408669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).