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

C15H16ClN3O2 — CID 732205

IUPACethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2Cl)c1C
InChIInChI=1S/C15H16ClN3O2/c1-4-21-15(20)13-9(2)14(17-10(13)3)19-18-12-8-6-5-7-11(12)16/h5-8,17H,4H2,1-3H3/b19-18+
InChIKeyGIGAZDYKXRAYQI-VHEBQXMUSA-N
MW305.76 g/mol
LogP4.88
Rot. Bonds4

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

ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 732205) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID732205
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Nameethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2Cl)c1C
InChIInChI=1S/C15H16ClN3O2/c1-4-21-15(20)13-9(2)14(17-10(13)3)19-18-12-8-6-5-7-11(12)16/h5-8,17H,4H2,1-3H3/b19-18+
InChIKeyGIGAZDYKXRAYQI-VHEBQXMUSA-N
XLogP4.88
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 692272
ethyl 3,5-dimethyl-2-[(4-methylphenyl)hydrazono]-2H-pyrrole-4-carboxylate
CID 732208
ethyl 3,5-dimethyl-2-[(3-methylphenyl)hydrazono]-2H-pyrrole-4-carboxylate
CID 732209
ethyl 3,5-dimethyl-2-(phenylhydrazono)-2H-pyrrole-4-carboxylate
CID 780157
ethyl 2-[2-(2,4-dimethylphenyl)hydrazin-1-ylidene]-3,5-dimethyl-2H-pyrrole-4-carboxylate
CID 1537231
ethyl 5-{[(4-acetamidophenyl)carbamoyl]amino}-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9508099
2,4-Dimethyl-5-[(2-methylphenyl)hydrazinylidene]-3-pyrrolecarboxylic acid ethyl ester
CID 732210
ethyl 2-amino-4,5-bis(4-chlorophenyl)-1H-pyrrole-3-carboxylate
CID 71658480
Ethyl 2-amino-6-chloro-1h-indole-3-carboxylate
CID 68829777
ethyl 3,5-dimethyl-2-{2-[3-(trifluoromethyl)phenyl]hydrazin-1-ylidene}-2H-pyrrole-4-carboxylate
CID 1537255
(E)-ethyl 3,5-dimethyl-2-(2-(3-nitrophenyl)hydrazono)-2H-pyrrole-4-carboxylate
CID 732213
ethyl 5-({[4-(dimethylamino)phenyl]carbamoyl}amino)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8087288

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 732205) is ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2Cl)c1C.
What is the InChIKey of ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GIGAZDYKXRAYQI-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-4-21-15(20)13-9(2)14(17-10(13)3)19-18-12-8-6-5-7-11(12)16/h5-8,17H,4H2,1-3H3/b19-18+.
What are the key properties of ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2-chlorophenyl)diazenyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 732205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).