1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone

C16H18N2O4 — CID 7864937

IUPAC1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
SMILESCCn1c(C)cc(C(=O)COc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H18N2O4/c1-4-17-11(2)8-15(12(17)3)16(19)10-22-14-7-5-6-13(9-14)18(20)21/h5-9H,4,10H2,1-3H3
InChIKeyNSYIQBZYMULZCN-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.29
Rot. Bonds6

About 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone

1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone (PubChem CID 7864937) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone.

Molecular Properties

Compound Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
PubChem CID7864937
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone
SMILESCCn1c(C)cc(C(=O)COc2cccc([N+](=O)[O-])c2)c1C
InChIInChI=1S/C16H18N2O4/c1-4-17-11(2)8-15(12(17)3)16(19)10-22-14-7-5-6-13(9-14)18(20)21/h5-9H,4,10H2,1-3H3
InChIKeyNSYIQBZYMULZCN-UHFFFAOYSA-N
XLogP3.29
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(3-nitrophenoxy)ethanone
CID 7865562
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4-nitrophenoxy)ethanone
CID 2632181
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
2-(3,5-difluorophenoxy)-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 62400323
methyl 4-[2,5-dimethyl-3-[2-(4-nitrophenoxy)acetyl]pyrrol-1-yl]butanoate
CID 7817035
ethyl 2,5-dimethyl-4-[2-(3-nitrophenoxy)acetyl]-1H-pyrrole-3-carboxylate
CID 7864989
1-(7-ethyl-1H-indol-3-yl)-2-(3-nitrophenoxy)ethanone
CID 7865159
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
4-[2-(3-nitrophenoxy)acetyl]benzonitrile
CID 60693124
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(2-methoxy-5-nitrophenoxy)ethanone
CID 7931726
2-(3-nitrophenoxy)-1-(1H-pyrrol-2-yl)ethanone
CID 27015921
2-(2-chloro-4-nitrophenoxy)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 3308102

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
The IUPAC name of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone (CID 7864937) is 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone.
What is the SMILES notation for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
The canonical SMILES for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone is CCn1c(C)cc(C(=O)COc2cccc([N+](=O)[O-])c2)c1C.
What is the InChIKey of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
The InChIKey is NSYIQBZYMULZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-17-11(2)8-15(12(17)3)16(19)10-22-14-7-5-6-13(9-14)18(20)21/h5-9H,4,10H2,1-3H3.
What are the key properties of 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone?
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone has a molecular weight of 302.33 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(3-nitrophenoxy)ethanone is sourced from PubChem (CID 7864937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).