ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate

C21H21N3O4 — CID 44568498

IUPACethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C21H21N3O4/c1-3-28-21(25)20-13-19(15-22(20)2)23(14-16-7-5-4-6-8-16)17-9-11-18(12-10-17)24(26)27/h4-13,15H,3,14H2,1-2H3
InChIKeyWISGRSKPLFFILZ-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.45
Rot. Bonds7

About ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate

ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate (PubChem CID 44568498) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate
PubChem CID44568498
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C
InChIInChI=1S/C21H21N3O4/c1-3-28-21(25)20-13-19(15-22(20)2)23(14-16-7-5-4-6-8-16)17-9-11-18(12-10-17)24(26)27/h4-13,15H,3,14H2,1-2H3
InChIKeyWISGRSKPLFFILZ-UHFFFAOYSA-N
XLogP4.45
TPSA77.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate (CID 44568498) is ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate is CCOC(=O)c1cc(N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc2)cn1C.
What is the InChIKey of ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate?
The InChIKey is WISGRSKPLFFILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-28-21(25)20-13-19(15-22(20)2)23(14-16-7-5-4-6-8-16)17-9-11-18(12-10-17)24(26)27/h4-13,15H,3,14H2,1-2H3.
What are the key properties of ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate?
ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate has a molecular weight of 379.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-benzyl-4-nitroanilino)-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 44568498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).