(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate

C12H12ClNO5 — CID 21489968

IUPAC(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
SMILESCC(C)(OC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)Cl
InChIInChI=1S/C12H12ClNO5/c1-12(2,11(13)16)19-10(15)7-8-3-5-9(6-4-8)14(17)18/h3-6H,7H2,1-2H3
InChIKeyFVSHAJSPWNPLKW-UHFFFAOYSA-N
MW285.68 g/mol
LogP2.22
Rot. Bonds5

About (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate

(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate (PubChem CID 21489968) has the molecular formula C12H12ClNO5 and a molecular weight of 285.68 g/mol. Its IUPAC name is (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate.

Molecular Properties

Compound Name(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
PubChem CID21489968
Molecular FormulaC12H12ClNO5
Molecular Weight285.68 g/mol
Exact Mass285.04
IUPAC Name(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate
SMILESCC(C)(OC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)Cl
InChIInChI=1S/C12H12ClNO5/c1-12(2,11(13)16)19-10(15)7-8-3-5-9(6-4-8)14(17)18/h3-6H,7H2,1-2H3
InChIKeyFVSHAJSPWNPLKW-UHFFFAOYSA-N
XLogP2.22
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.68
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_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

(4-tert-butylphenyl)methyl 2-(4-nitrophenyl)acetate
CID 925980
propan-2-yl 2-(4-nitrophenyl)acetate
CID 86145562
potassium 2-(4-nitrophenyl)acetate
CID 15261201
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
bis(ethyl 2-methyl-2-(4-nitrophenyl)propanoate);ethyl 2-(4-nitrophenyl)acetate;methanol
CID 161288972
propan-2-yloxycarbonyl 2-(4-nitrophenyl)acetate
CID 13397496
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
tert-butyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 50936681
ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
[2-(4-nitrophenoxy)-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 175037095
2-[2-(4-nitrophenyl)acetyl]oxyethanesulfinate
CID 57247570

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate?
The IUPAC name of (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate (CID 21489968) is (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate.
What is the SMILES notation for (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate?
The canonical SMILES for (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate is CC(C)(OC(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)Cl.
What is the InChIKey of (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate?
The InChIKey is FVSHAJSPWNPLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO5/c1-12(2,11(13)16)19-10(15)7-8-3-5-9(6-4-8)14(17)18/h3-6H,7H2,1-2H3.
What are the key properties of (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate?
(1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate has a molecular weight of 285.68 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methyl-1-oxopropan-2-yl) 2-(4-nitrophenyl)acetate is sourced from PubChem (CID 21489968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).