(2-chloro-5-nitrophenyl)methyl 2-phenylacetate

C15H12ClNO4 — CID 727036

IUPAC(2-chloro-5-nitrophenyl)methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H12ClNO4/c16-14-7-6-13(17(19)20)9-12(14)10-21-15(18)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2
InChIKeyRTEURPYXGYUFOP-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.53
Rot. Bonds5

About (2-chloro-5-nitrophenyl)methyl 2-phenylacetate

(2-chloro-5-nitrophenyl)methyl 2-phenylacetate (PubChem CID 727036) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is (2-chloro-5-nitrophenyl)methyl 2-phenylacetate.

Molecular Properties

Compound Name(2-chloro-5-nitrophenyl)methyl 2-phenylacetate
PubChem CID727036
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name(2-chloro-5-nitrophenyl)methyl 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H12ClNO4/c16-14-7-6-13(17(19)20)9-12(14)10-21-15(18)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2
InChIKeyRTEURPYXGYUFOP-UHFFFAOYSA-N
XLogP3.53
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.53
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 (2-chloro-5-nitrophenyl)methyl 2-phenylacetate?
The IUPAC name of (2-chloro-5-nitrophenyl)methyl 2-phenylacetate (CID 727036) is (2-chloro-5-nitrophenyl)methyl 2-phenylacetate.
What is the SMILES notation for (2-chloro-5-nitrophenyl)methyl 2-phenylacetate?
The canonical SMILES for (2-chloro-5-nitrophenyl)methyl 2-phenylacetate is O=C(Cc1ccccc1)OCc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (2-chloro-5-nitrophenyl)methyl 2-phenylacetate?
The InChIKey is RTEURPYXGYUFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c16-14-7-6-13(17(19)20)9-12(14)10-21-15(18)8-11-4-2-1-3-5-11/h1-7,9H,8,10H2.
What are the key properties of (2-chloro-5-nitrophenyl)methyl 2-phenylacetate?
(2-chloro-5-nitrophenyl)methyl 2-phenylacetate has a molecular weight of 305.72 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-nitrophenyl)methyl 2-phenylacetate is sourced from PubChem (CID 727036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).