(4-chloro-3-nitrophenyl)methyl acetate

C9H8ClNO4 — CID 67106407

IUPAC(4-chloro-3-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO4/c1-6(12)15-5-7-2-3-8(10)9(4-7)11(13)14/h2-4H,5H2,1H3
InChIKeyFIAYEXPOVMNJJA-UHFFFAOYSA-N
MW229.62 g/mol
LogP2.31
Rot. Bonds3

About (4-chloro-3-nitrophenyl)methyl acetate

(4-chloro-3-nitrophenyl)methyl acetate (PubChem CID 67106407) has the molecular formula C9H8ClNO4 and a molecular weight of 229.62 g/mol. Its IUPAC name is (4-chloro-3-nitrophenyl)methyl acetate.

Molecular Properties

Compound Name(4-chloro-3-nitrophenyl)methyl acetate
PubChem CID67106407
Molecular FormulaC9H8ClNO4
Molecular Weight229.62 g/mol
Exact Mass229.01
IUPAC Name(4-chloro-3-nitrophenyl)methyl acetate
SMILESCC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8ClNO4/c1-6(12)15-5-7-2-3-8(10)9(4-7)11(13)14/h2-4H,5H2,1H3
InChIKeyFIAYEXPOVMNJJA-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.62
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-nitrophenyl)methyl acetate?
The IUPAC name of (4-chloro-3-nitrophenyl)methyl acetate (CID 67106407) is (4-chloro-3-nitrophenyl)methyl acetate.
What is the SMILES notation for (4-chloro-3-nitrophenyl)methyl acetate?
The canonical SMILES for (4-chloro-3-nitrophenyl)methyl acetate is CC(=O)OCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (4-chloro-3-nitrophenyl)methyl acetate?
The InChIKey is FIAYEXPOVMNJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClNO4/c1-6(12)15-5-7-2-3-8(10)9(4-7)11(13)14/h2-4H,5H2,1H3.
What are the key properties of (4-chloro-3-nitrophenyl)methyl acetate?
(4-chloro-3-nitrophenyl)methyl acetate has a molecular weight of 229.62 g/mol, XLogP of 2.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-nitrophenyl)methyl acetate is sourced from PubChem (CID 67106407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).