methyl 5-nitro-1H-pyrrole-3-carboxylate

C6H6N2O4 — CID 44784920

IUPACmethyl 5-nitro-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O4/c1-12-6(9)4-2-5(7-3-4)8(10)11/h2-3,7H,1H3
InChIKeyZTWHUNPGEGHLDC-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.71
Rot. Bonds2

About methyl 5-nitro-1H-pyrrole-3-carboxylate

methyl 5-nitro-1H-pyrrole-3-carboxylate (PubChem CID 44784920) has the molecular formula C6H6N2O4 and a molecular weight of 170.12 g/mol. Its IUPAC name is methyl 5-nitro-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-nitro-1H-pyrrole-3-carboxylate
PubChem CID44784920
Molecular FormulaC6H6N2O4
Molecular Weight170.12 g/mol
Exact Mass170.03
IUPAC Namemethyl 5-nitro-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c[nH]c([N+](=O)[O-])c1
InChIInChI=1S/C6H6N2O4/c1-12-6(9)4-2-5(7-3-4)8(10)11/h2-3,7H,1H3
InChIKeyZTWHUNPGEGHLDC-UHFFFAOYSA-N
XLogP0.71
TPSA85.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-nitro-1H-pyrrole-3-carboxylate 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

methyl 5-methyl-1H-pyrrole-3-carboxylate
CID 3831101
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
methyl 7-nitro-1H-indole-5-carboxylate
CID 123135670
methyl 4-[(5-nitro-1H-pyrazole-3-carbonyl)amino]benzoate
CID 135408117
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
ethane;methyl 5-pyrimidin-2-yl-1H-pyrrole-3-carboxylate
CID 169144514
methyl 6-methyl-4-nitropyridine-2-carboxylate
CID 55277247

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-nitro-1H-pyrrole-3-carboxylate (CID 44784920) is methyl 5-nitro-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-nitro-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-nitro-1H-pyrrole-3-carboxylate is COC(=O)c1c[nH]c([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-nitro-1H-pyrrole-3-carboxylate?
The InChIKey is ZTWHUNPGEGHLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4/c1-12-6(9)4-2-5(7-3-4)8(10)11/h2-3,7H,1H3.
What are the key properties of methyl 5-nitro-1H-pyrrole-3-carboxylate?
methyl 5-nitro-1H-pyrrole-3-carboxylate has a molecular weight of 170.12 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 44784920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).