1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid

C12H11NO5 — CID 160632488

IUPAC1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO5/c14-10(7-12(4-5-12)11(15)16)8-2-1-3-9(6-8)13(17)18/h1-3,6H,4-5,7H2,(H,15,16)
InChIKeyLNHXBHZIXRXEQE-UHFFFAOYSA-N
MW249.22 g/mol
LogP2.03
Rot. Bonds5

About 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid

1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid (PubChem CID 160632488) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
PubChem CID160632488
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H11NO5/c14-10(7-12(4-5-12)11(15)16)8-2-1-3-9(6-8)13(17)18/h1-3,6H,4-5,7H2,(H,15,16)
InChIKeyLNHXBHZIXRXEQE-UHFFFAOYSA-N
XLogP2.03
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylate
CID 160632491
4-bromo-1-(3-nitrophenyl)butan-1-one
CID 146315331
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
1-(3-nitrophenyl)hexan-1-one
CID 12026868
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
1-(3-nitrophenyl)-2-pyrrolidin-1-ylethanone
CID 43219354
N-[1-(hydroxymethyl)cyclobutyl]-3-nitrobenzamide
CID 115878142

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid (CID 160632488) is 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid is O=C(CC1(C(=O)O)CC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The InChIKey is LNHXBHZIXRXEQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10(7-12(4-5-12)11(15)16)8-2-1-3-9(6-8)13(17)18/h1-3,6H,4-5,7H2,(H,15,16).
What are the key properties of 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-nitrophenyl)-2-oxoethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 160632488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).