2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

C17H19ClN2O5 — CID 3308102

IUPAC2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c1C
InChIInChI=1S/C17H19ClN2O5/c1-11-8-14(12(2)19(11)6-7-24-3)16(21)10-25-17-5-4-13(20(22)23)9-15(17)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyZAAMUMOQRCMIET-UHFFFAOYSA-N
MW366.80 g/mol
LogP3.57
Rot. Bonds8

About 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone

2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 3308102) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID3308102
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
SMILESCOCCn1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c1C
InChIInChI=1S/C17H19ClN2O5/c1-11-8-14(12(2)19(11)6-7-24-3)16(21)10-25-17-5-4-13(20(22)23)9-15(17)18/h4-5,8-9H,6-7,10H2,1-3H3
InChIKeyZAAMUMOQRCMIET-UHFFFAOYSA-N
XLogP3.57
TPSA83.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 53.57
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-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
2-(2-methoxy-5-nitrophenoxy)-1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931858
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone
CID 4035194
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
2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
3-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-6-nitroquinazolin-4-one
CID 7265511
2-(2,4-dichlorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 60625948
1-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-(2-nitro-4-pyrrolidin-1-ylsulfonylphenoxy)ethanone
CID 4841764
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone (CID 3308102) is 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is COCCn1c(C)cc(C(=O)COc2ccc([N+](=O)[O-])cc2Cl)c1C.
What is the InChIKey of 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is ZAAMUMOQRCMIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-11-8-14(12(2)19(11)6-7-24-3)16(21)10-25-17-5-4-13(20(22)23)9-15(17)18/h4-5,8-9H,6-7,10H2,1-3H3.
What are the key properties of 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone?
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 366.80 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 3308102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).