ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate

C12H12ClNO5 — CID 134641912

IUPACethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1CC(=O)CCl
InChIInChI=1S/C12H12ClNO5/c1-2-19-12(16)11-6-9(14(17)18)4-3-8(11)5-10(15)7-13/h3-4,6H,2,5,7H2,1H3
InChIKeyMTKHOMYQUPIMFM-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.12
Rot. Bonds6

About ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate

ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate (PubChem CID 134641912) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
PubChem CID134641912
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Nameethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])ccc1CC(=O)CCl
InChIInChI=1S/C12H12ClNO5/c1-2-19-12(16)11-6-9(14(17)18)4-3-8(11)5-10(15)7-13/h3-4,6H,2,5,7H2,1H3
InChIKeyMTKHOMYQUPIMFM-UHFFFAOYSA-N
XLogP2.12
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethoxymethyl)-5-nitrobenzoate
CID 138605922
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
ethyl 4-nitro-2-(3-oxopropyl)benzoate
CID 134644320
ethyl 2-acetamido-5-nitrobenzoate
CID 141062854
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
ethanol;ethyl 2-methyl-5-nitrobenzoate;2-methyl-5-nitrobenzoic acid;thionyl dichloride
CID 159676586
1-chloro-3-(2-methylsulfanyl-4-nitrophenyl)propan-2-one
CID 170836520
ethyl 2-fluoro-5-nitrobenzoate;2-fluoro-5-nitrobenzoic acid
CID 162132016
ethyl 2-iodo-5-nitrobenzoate;2-iodo-5-nitrobenzoic acid
CID 158664994
ethyl 2-(ethoxycarbonylamino)-5-nitrobenzoate
CID 135043789
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 3-(chloromethyl)-2-(difluoromethoxy)-5-nitrobenzoate
CID 171019155

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate?
The IUPAC name of ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate (CID 134641912) is ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate is CCOC(=O)c1cc([N+](=O)[O-])ccc1CC(=O)CCl.
What is the InChIKey of ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate?
The InChIKey is MTKHOMYQUPIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-2-19-12(16)11-6-9(14(17)18)4-3-8(11)5-10(15)7-13/h3-4,6H,2,5,7H2,1H3.
What are the key properties of ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate?
ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate has a molecular weight of 285.68 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-2-oxopropyl)-5-nitrobenzoate is sourced from PubChem (CID 134641912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).