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

C17H18N2O6 — CID 7864989

IUPACethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6/c1-4-24-17(21)16-11(3)18-10(2)15(16)14(20)9-25-13-7-5-6-12(8-13)19(22)23/h5-8,18H,4,9H2,1-3H3
InChIKeyNCACACMJMGZTPU-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.98
Rot. Bonds7

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

ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 7864989) has the molecular formula C17H18N2O6 and a molecular weight of 346.34 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID7864989
Molecular FormulaC17H18N2O6
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nameethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O6/c1-4-24-17(21)16-11(3)18-10(2)15(16)14(20)9-25-13-7-5-6-12(8-13)19(22)23/h5-8,18H,4,9H2,1-3H3
InChIKeyNCACACMJMGZTPU-UHFFFAOYSA-N
XLogP2.98
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.98
H-Bond Donors ≤ 51
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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Related Compounds

1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
ethyl 4-[[2-(3-nitrophenoxy)acetyl]amino]benzoate
CID 7865514
ethyl 2,5-dimethyl-4-[2-[4-(3-methylphenoxy)butanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 7148004
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 27015921
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7864937
ethyl 4-[2-[2-(3,5-dimethylphenoxy)acetyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7853669
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
N-methoxy-N-methyl-2-(3-nitrophenoxy)acetamide
CID 55027939
ethyl 5-ethyl-2-[[2-(3-nitrophenoxy)acetyl]amino]thiophene-3-carboxylate
CID 7865151
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
ethyl 4-[2-(anthracene-9-carbonyloxy)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2413548

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate (CID 7864989) is ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is NCACACMJMGZTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6/c1-4-24-17(21)16-11(3)18-10(2)15(16)14(20)9-25-13-7-5-6-12(8-13)19(22)23/h5-8,18H,4,9H2,1-3H3.
What are the key properties of ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7864989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).