4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate

C15H16NO7- — CID 166021272

IUPAC4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate
SMILESCC1(OC(=O)COc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C15H17NO7/c1-15(6-2-3-7-15)23-13(17)9-22-10-4-5-11(14(18)19)12(8-10)16(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)/p-1
InChIKeyBVGKEISBKXPJQI-UHFFFAOYSA-M
MW322.29 g/mol
LogP1.21
Rot. Bonds6

About 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate

4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate (PubChem CID 166021272) has the molecular formula C15H16NO7- and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate.

Molecular Properties

Compound Name4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate
PubChem CID166021272
Molecular FormulaC15H16NO7-
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate
SMILESCC1(OC(=O)COc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)CCCC1
InChIInChI=1S/C15H17NO7/c1-15(6-2-3-7-15)23-13(17)9-22-10-4-5-11(14(18)19)12(8-10)16(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)/p-1
InChIKeyBVGKEISBKXPJQI-UHFFFAOYSA-M
XLogP1.21
TPSA118.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 51.21
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

[4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 59602382
2-(3,4-dinitrophenoxy)acetic acid
CID 14373082
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
4-(4,4-dimethylcyclohexyl)oxy-2-nitrobenzoic acid
CID 114340766
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
1-[[2-(3-methoxy-4-nitrophenoxy)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119113831
[4-(2-iodopropanoyloxy)phenyl]-[4-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]phenyl]-phenylsulfanium
CID 156684073
(4-phenylpiperidin-4-yl) 2-(4-nitrophenoxy)acetate
CID 167316087
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
CID 104529884
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
N-[1-(aminomethyl)cyclopentyl]-2-(3-fluoro-4-nitrophenoxy)acetamide
CID 119567004
1-cyclohexyl-2-(4-methoxy-3-nitrophenoxy)ethanone
CID 103201857

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate?
The IUPAC name of 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate (CID 166021272) is 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate.
What is the SMILES notation for 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate?
The canonical SMILES for 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate is CC1(OC(=O)COc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)CCCC1.
What is the InChIKey of 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate?
The InChIKey is BVGKEISBKXPJQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17NO7/c1-15(6-2-3-7-15)23-13(17)9-22-10-4-5-11(14(18)19)12(8-10)16(20)21/h4-5,8H,2-3,6-7,9H2,1H3,(H,18,19)/p-1.
What are the key properties of 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate?
4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate has a molecular weight of 322.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-nitrobenzoate is sourced from PubChem (CID 166021272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).