(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate

C13H13ClFNO6 — CID 162517096

IUPAC(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate
SMILESCC(C)OC(=O)CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C13H13ClFNO6/c1-7(2)22-12(17)3-4-21-13(18)8-5-11(16(19)20)10(15)6-9(8)14/h5-7H,3-4H2,1-2H3
InChIKeyXITDGKYSJCAVFH-UHFFFAOYSA-N
MW333.70 g/mol
LogP2.89
Rot. Bonds6

About (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate

(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate (PubChem CID 162517096) has the molecular formula C13H13ClFNO6 and a molecular weight of 333.70 g/mol. Its IUPAC name is (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Name(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate
PubChem CID162517096
Molecular FormulaC13H13ClFNO6
Molecular Weight333.70 g/mol
Exact Mass333.04
IUPAC Name(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate
SMILESCC(C)OC(=O)CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl
InChIInChI=1S/C13H13ClFNO6/c1-7(2)22-12(17)3-4-21-13(18)8-5-11(16(19)20)10(15)6-9(8)14/h5-7H,3-4H2,1-2H3
InChIKeyXITDGKYSJCAVFH-UHFFFAOYSA-N
XLogP2.89
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(2-chloro-4-fluoro-5-nitrophenyl)ethanone
CID 18314484
2-chloro-4-fluoro-5-nitrobenzoyl iodide
CID 167464714
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
propan-2-yl 2-chloro-5-ethyl-4-fluorobenzoate
CID 143725945
heptyl 2,5-difluoro-4-nitrobenzoate
CID 104700549
ethyl 2-chloro-4-(2-methylpropoxy)-5-nitrobenzoate
CID 112756911
propan-2-yl 2-chloro-4-fluoro-5-methylbenzoate
CID 22955956
4-methylpentan-2-yl 2,5-difluoro-4-nitrobenzoate
CID 104700542
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
(2-chloro-4-fluoro-5-nitrophenyl)-phenylmethanone
CID 18314505
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
iodo 2,4-difluoro-5-nitrobenzoate
CID 143303840

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate?
The IUPAC name of (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate (CID 162517096) is (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate.
What is the SMILES notation for (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate?
The canonical SMILES for (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate is CC(C)OC(=O)CCOC(=O)c1cc([N+](=O)[O-])c(F)cc1Cl.
What is the InChIKey of (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate?
The InChIKey is XITDGKYSJCAVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO6/c1-7(2)22-12(17)3-4-21-13(18)8-5-11(16(19)20)10(15)6-9(8)14/h5-7H,3-4H2,1-2H3.
What are the key properties of (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate?
(3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate has a molecular weight of 333.70 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-propan-2-yloxypropyl) 2-chloro-4-fluoro-5-nitrobenzoate is sourced from PubChem (CID 162517096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).