ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate

C14H12ClNO4 — CID 14667768

IUPACethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
SMILESCCOC(=O)C(Cl)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H12ClNO4/c1-2-20-14(17)13(15)11-7-8-12(16(18)19)10-6-4-3-5-9(10)11/h3-8,13H,2H2,1H3
InChIKeyYZPBRELMEKPFJG-UHFFFAOYSA-N
MW293.71 g/mol
LogP3.59
Rot. Bonds4

About ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate

ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate (PubChem CID 14667768) has the molecular formula C14H12ClNO4 and a molecular weight of 293.71 g/mol. Its IUPAC name is ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
PubChem CID14667768
Molecular FormulaC14H12ClNO4
Molecular Weight293.71 g/mol
Exact Mass293.05
IUPAC Nameethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate
SMILESCCOC(=O)C(Cl)c1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H12ClNO4/c1-2-20-14(17)13(15)11-7-8-12(16(18)19)10-6-4-3-5-9(10)11/h3-8,13H,2H2,1H3
InChIKeyYZPBRELMEKPFJG-UHFFFAOYSA-N
XLogP3.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.71
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2-fluoro-2-(4-nitronaphthalen-1-yl)oxyacetate
CID 79356668
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-ethoxy-2-nitronaphthalene
CID 15811705
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
diethyl 2-(4-methyl-2-nitrophenyl)propanedioate
CID 15892661
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 2-(3-fluoro-4-nitrophenyl)-2-(2-methylphenyl)acetate
CID 59840737
(1R)-2,2,2-trifluoro-1-(4-nitronaphthalen-1-yl)ethanol
CID 163696387
ethyl (2R)-2-chloro-2-(2-phenylphenyl)acetate
CID 124634186

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate?
The IUPAC name of ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate (CID 14667768) is ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate.
What is the SMILES notation for ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate?
The canonical SMILES for ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate is CCOC(=O)C(Cl)c1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate?
The InChIKey is YZPBRELMEKPFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4/c1-2-20-14(17)13(15)11-7-8-12(16(18)19)10-6-4-3-5-9(10)11/h3-8,13H,2H2,1H3.
What are the key properties of ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate?
ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate has a molecular weight of 293.71 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-2-(4-nitronaphthalen-1-yl)acetate is sourced from PubChem (CID 14667768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).