[2-chloro-1-(3-nitrophenyl)ethyl] acetate

C10H10ClNO4 — CID 2777985

IUPAC[2-chloro-1-(3-nitrophenyl)ethyl] acetate
SMILESCC(=O)OC(CCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO4/c1-7(13)16-10(6-11)8-3-2-4-9(5-8)12(14)15/h2-5,10H,6H2,1H3
InChIKeyDSOBLSCXRVDNSL-UHFFFAOYSA-N
MW243.65 g/mol
LogP2.44
Rot. Bonds4

About [2-chloro-1-(3-nitrophenyl)ethyl] acetate

[2-chloro-1-(3-nitrophenyl)ethyl] acetate (PubChem CID 2777985) has the molecular formula C10H10ClNO4 and a molecular weight of 243.65 g/mol. Its IUPAC name is [2-chloro-1-(3-nitrophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-chloro-1-(3-nitrophenyl)ethyl] acetate
PubChem CID2777985
Molecular FormulaC10H10ClNO4
Molecular Weight243.65 g/mol
Exact Mass243.03
IUPAC Name[2-chloro-1-(3-nitrophenyl)ethyl] acetate
SMILESCC(=O)OC(CCl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO4/c1-7(13)16-10(6-11)8-3-2-4-9(5-8)12(14)15/h2-5,10H,6H2,1H3
InChIKeyDSOBLSCXRVDNSL-UHFFFAOYSA-N
XLogP2.44
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.65
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of [2-chloro-1-(3-nitrophenyl)ethyl] acetate?
The IUPAC name of [2-chloro-1-(3-nitrophenyl)ethyl] acetate (CID 2777985) is [2-chloro-1-(3-nitrophenyl)ethyl] acetate.
What is the SMILES notation for [2-chloro-1-(3-nitrophenyl)ethyl] acetate?
The canonical SMILES for [2-chloro-1-(3-nitrophenyl)ethyl] acetate is CC(=O)OC(CCl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-chloro-1-(3-nitrophenyl)ethyl] acetate?
The InChIKey is DSOBLSCXRVDNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO4/c1-7(13)16-10(6-11)8-3-2-4-9(5-8)12(14)15/h2-5,10H,6H2,1H3.
What are the key properties of [2-chloro-1-(3-nitrophenyl)ethyl] acetate?
[2-chloro-1-(3-nitrophenyl)ethyl] acetate has a molecular weight of 243.65 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-1-(3-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 2777985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).