ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate

C15H16N4O4 — CID 732213

IUPACethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H16N4O4/c1-4-23-15(20)13-9(2)14(16-10(13)3)18-17-11-6-5-7-12(8-11)19(21)22/h5-8,16H,4H2,1-3H3/b18-17+
InChIKeyXXSZWPWKZFGALG-ISLYRVAYSA-N
MW316.32 g/mol
LogP4.13
Rot. Bonds5

About ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate (PubChem CID 732213) has the molecular formula C15H16N4O4 and a molecular weight of 316.32 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate
PubChem CID732213
Molecular FormulaC15H16N4O4
Molecular Weight316.32 g/mol
Exact Mass316.12
IUPAC Nameethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C15H16N4O4/c1-4-23-15(20)13-9(2)14(16-10(13)3)18-17-11-6-5-7-12(8-11)19(21)22/h5-8,16H,4H2,1-3H3/b18-17+
InChIKeyXXSZWPWKZFGALG-ISLYRVAYSA-N
XLogP4.13
TPSA109.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate (CID 732213) is ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/N=N/c2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XXSZWPWKZFGALG-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H16N4O4/c1-4-23-15(20)13-9(2)14(16-10(13)3)18-17-11-6-5-7-12(8-11)19(21)22/h5-8,16H,4H2,1-3H3/b18-17+.
What are the key properties of ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate has a molecular weight of 316.32 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[(3-nitrophenyl)diazenyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 732213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).