(4-nitrophenyl) 2-bromo-2-phenylacetate

C14H10BrNO4 — CID 174215654

IUPAC(4-nitrophenyl) 2-bromo-2-phenylacetate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C(Br)c1ccccc1
InChIInChI=1S/C14H10BrNO4/c15-13(10-4-2-1-3-5-10)14(17)20-12-8-6-11(7-9-12)16(18)19/h1-9,13H
InChIKeyCIALBELFVBUBPA-UHFFFAOYSA-N
MW336.14 g/mol
LogP3.64
Rot. Bonds4

About (4-nitrophenyl) 2-bromo-2-phenylacetate

(4-nitrophenyl) 2-bromo-2-phenylacetate (PubChem CID 174215654) has the molecular formula C14H10BrNO4 and a molecular weight of 336.14 g/mol. Its IUPAC name is (4-nitrophenyl) 2-bromo-2-phenylacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-bromo-2-phenylacetate
PubChem CID174215654
Molecular FormulaC14H10BrNO4
Molecular Weight336.14 g/mol
Exact Mass334.98
IUPAC Name(4-nitrophenyl) 2-bromo-2-phenylacetate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)C(Br)c1ccccc1
InChIInChI=1S/C14H10BrNO4/c15-13(10-4-2-1-3-5-10)14(17)20-12-8-6-11(7-9-12)16(18)19/h1-9,13H
InChIKeyCIALBELFVBUBPA-UHFFFAOYSA-N
XLogP3.64
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.14
LogP ≤ 53.64
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) (2S)-2-amino-3-phenylpropanoate
CID 10924141
[4-(4-nitrophenoxy)phenyl] 2-(4-phenoxyphenoxy)propanoate
CID 14498576
(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
CID 14826599
1-benzhydryloxy-4-nitrobenzene
CID 7434051
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(2R)-2-(4-nitrophenoxy)-1,2-diphenylethanone
CID 7816651
bis(4-nitrophenyl) (2R)-2-benzylbutanedioate
CID 15816859
(4-benzoylphenyl) 2-(4-nitrophenoxy)propanoate
CID 43910938
(2R)-2-bromo-2-(4-nitrophenyl)acetyl chloride
CID 101030813
carbonic acid;(4-nitrophenyl) carbonochloridate
CID 87131285
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914
acetic acid;(4-nitrophenyl) hydrogen carbonate
CID 175389451

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-bromo-2-phenylacetate?
The IUPAC name of (4-nitrophenyl) 2-bromo-2-phenylacetate (CID 174215654) is (4-nitrophenyl) 2-bromo-2-phenylacetate.
What is the SMILES notation for (4-nitrophenyl) 2-bromo-2-phenylacetate?
The canonical SMILES for (4-nitrophenyl) 2-bromo-2-phenylacetate is O=C(Oc1ccc([N+](=O)[O-])cc1)C(Br)c1ccccc1.
What is the InChIKey of (4-nitrophenyl) 2-bromo-2-phenylacetate?
The InChIKey is CIALBELFVBUBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO4/c15-13(10-4-2-1-3-5-10)14(17)20-12-8-6-11(7-9-12)16(18)19/h1-9,13H.
What are the key properties of (4-nitrophenyl) 2-bromo-2-phenylacetate?
(4-nitrophenyl) 2-bromo-2-phenylacetate has a molecular weight of 336.14 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-bromo-2-phenylacetate is sourced from PubChem (CID 174215654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).