ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate

C14H10ClN3O4 — CID 66787360

IUPACethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C#N)c1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H10ClN3O4/c1-2-22-14(19)9-7-17-11(6-16)13(9)8-3-4-12(18(20)21)10(15)5-8/h3-5,7,17H,2H2,1H3
InChIKeyKIUMZVWKBNPLOU-UHFFFAOYSA-N
MW319.70 g/mol
LogP3.29
Rot. Bonds4

About ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate

ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate (PubChem CID 66787360) has the molecular formula C14H10ClN3O4 and a molecular weight of 319.70 g/mol. Its IUPAC name is ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate
PubChem CID66787360
Molecular FormulaC14H10ClN3O4
Molecular Weight319.70 g/mol
Exact Mass319.04
IUPAC Nameethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c[nH]c(C#N)c1-c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H10ClN3O4/c1-2-22-14(19)9-7-17-11(6-16)13(9)8-3-4-12(18(20)21)10(15)5-8/h3-5,7,17H,2H2,1H3
InChIKeyKIUMZVWKBNPLOU-UHFFFAOYSA-N
XLogP3.29
TPSA109.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.70
LogP ≤ 53.29
H-Bond Donors ≤ 51
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'}

Analyze ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-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

ethyl 5-cyano-4-(3-fluoro-4-formamidophenyl)-1H-pyrrole-3-carboxylate
CID 143480079
diethyl 3-(4-nitrophenyl)-1H-pyrrole-2,4-dicarboxylate
CID 134695151
ethyl 2-bromo-3-cyano-4-nitrobenzoate
CID 134650486
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 5-cyano-2-(hydroxymethyl)-4-nitrobenzoate
CID 134644583
ethyl 2-cyano-5-fluoro-3-nitrobenzoate
CID 134643608
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
ethyl 3-cyano-4-nitro-2-(trifluoromethyl)benzoate
CID 165351714
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 3-chloro-5-cyano-4-nitrobenzoate
CID 134651055
ethyl N-(3-chloro-4-nitrophenyl)carbamate
CID 22921588

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate (CID 66787360) is ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate is CCOC(=O)c1c[nH]c(C#N)c1-c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate?
The InChIKey is KIUMZVWKBNPLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O4/c1-2-22-14(19)9-7-17-11(6-16)13(9)8-3-4-12(18(20)21)10(15)5-8/h3-5,7,17H,2H2,1H3.
What are the key properties of ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate?
ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate has a molecular weight of 319.70 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chloro-4-nitrophenyl)-5-cyano-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 66787360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).