ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate

C11H10ClNO5 — CID 2757738

IUPACethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO5/c1-2-18-11(15)6-10(14)7-3-4-8(12)9(5-7)13(16)17/h3-5H,2,6H2,1H3
InChIKeyMKHNWKZPVONWGU-UHFFFAOYSA-N
MW271.66 g/mol
LogP2.38
Rot. Bonds5

About ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate

ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate (PubChem CID 2757738) has the molecular formula C11H10ClNO5 and a molecular weight of 271.66 g/mol. Its IUPAC name is ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate
PubChem CID2757738
Molecular FormulaC11H10ClNO5
Molecular Weight271.66 g/mol
Exact Mass271.02
IUPAC Nameethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClNO5/c1-2-18-11(15)6-10(14)7-3-4-8(12)9(5-7)13(16)17/h3-5H,2,6H2,1H3
InChIKeyMKHNWKZPVONWGU-UHFFFAOYSA-N
XLogP2.38
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.66
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate?
The IUPAC name of ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate (CID 2757738) is ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate is CCOC(=O)CC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate?
The InChIKey is MKHNWKZPVONWGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO5/c1-2-18-11(15)6-10(14)7-3-4-8(12)9(5-7)13(16)17/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate?
ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate has a molecular weight of 271.66 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chloro-3-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 2757738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).