[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate

C17H18N2O5 — CID 9454677

IUPAC[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H18N2O5/c1-4-18-11(2)9-14(12(18)3)16(20)10-24-17(21)13-7-5-6-8-15(13)19(22)23/h5-9H,4,10H2,1-3H3
InChIKeyHPAAUKUFDBBPCN-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.07
Rot. Bonds6

About [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate

[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate (PubChem CID 9454677) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
PubChem CID9454677
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate
SMILESCCn1c(C)cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1C
InChIInChI=1S/C17H18N2O5/c1-4-18-11(2)9-14(12(18)3)16(20)10-24-17(21)13-7-5-6-8-15(13)19(22)23/h5-9H,4,10H2,1-3H3
InChIKeyHPAAUKUFDBBPCN-UHFFFAOYSA-N
XLogP3.07
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.07
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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Related Compounds

1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 4793954
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16288911
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090
Ethyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 9929654
Ethyl 1,2,5-trimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030191
Ethyl 1-(cyclohexylmethyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 23030294
Ethyl 1-benzoyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57396151
Ethyl 2,5-dimethyl-4-(4-nitrophenyl)-1-(2-phenylethyl)pyrrole-3-carboxylate
CID 57400425
Methyl 1-benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57403124
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 2401486
[2-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2539968

Frequently Asked Questions

What is the IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate?
The IUPAC name of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate (CID 9454677) is [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate.
What is the SMILES notation for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate?
The canonical SMILES for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate is CCn1c(C)cc(C(=O)COC(=O)c2ccccc2[N+](=O)[O-])c1C.
What is the InChIKey of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate?
The InChIKey is HPAAUKUFDBBPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-4-18-11(2)9-14(12(18)3)16(20)10-24-17(21)13-7-5-6-8-15(13)19(22)23/h5-9H,4,10H2,1-3H3.
What are the key properties of [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate?
[2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate has a molecular weight of 330.34 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-nitrobenzoate is sourced from PubChem (CID 9454677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).