1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone

C18H22N2O6 — CID 7931726

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2cc([N+](=O)[O-])ccc2OC)c1C
InChIInChI=1S/C18H22N2O6/c1-12-9-15(13(2)19(12)7-8-24-3)16(21)11-26-18-10-14(20(22)23)5-6-17(18)25-4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeySZPNNXJTILQKSO-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.93
Rot. Bonds9

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone (PubChem CID 7931726) has the molecular formula C18H22N2O6 and a molecular weight of 362.38 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
PubChem CID7931726
Molecular FormulaC18H22N2O6
Molecular Weight362.38 g/mol
Exact Mass362.15
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2cc([N+](=O)[O-])ccc2OC)c1C
InChIInChI=1S/C18H22N2O6/c1-12-9-15(13(2)19(12)7-8-24-3)16(21)11-26-18-10-14(20(22)23)5-6-17(18)25-4/h5-6,9-10H,7-8,11H2,1-4H3
InChIKeySZPNNXJTILQKSO-UHFFFAOYSA-N
XLogP2.93
TPSA92.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3308102
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
1-(2,5-dimethylphenyl)-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 40602594
2-(2-bromo-4-chlorophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786445
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-naphthalen-1-yloxyethanone
CID 7850936
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
1-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-(2-methoxy-4-nitrophenoxy)ethanone
CID 60619375
[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2659436

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone (CID 7931726) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone is COCCn1c(C)cc(C(=O)COc2cc([N+](=O)[O-])ccc2OC)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone?
The InChIKey is SZPNNXJTILQKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O6/c1-12-9-15(13(2)19(12)7-8-24-3)16(21)11-26-18-10-14(20(22)23)5-6-17(18)25-4/h5-6,9-10H,7-8,11H2,1-4H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone has a molecular weight of 362.38 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone is sourced from PubChem (CID 7931726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).