[2-acetamido-2-(2-nitrophenyl)ethyl] acetate

C12H14N2O5 — CID 53394519

IUPAC[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
SMILESCC(=O)NC(COC(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-8(15)13-11(7-19-9(2)16)10-5-3-4-6-12(10)14(17)18/h3-6,11H,7H2,1-2H3,(H,13,15)
InChIKeyJJHIYYYLTMNAHH-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.34
Rot. Bonds5

About [2-acetamido-2-(2-nitrophenyl)ethyl] acetate

[2-acetamido-2-(2-nitrophenyl)ethyl] acetate (PubChem CID 53394519) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [2-acetamido-2-(2-nitrophenyl)ethyl] acetate.

Molecular Properties

Compound Name[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
PubChem CID53394519
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[2-acetamido-2-(2-nitrophenyl)ethyl] acetate
SMILESCC(=O)NC(COC(C)=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-8(15)13-11(7-19-9(2)16)10-5-3-4-6-12(10)14(17)18/h3-6,11H,7H2,1-2H3,(H,13,15)
InChIKeyJJHIYYYLTMNAHH-UHFFFAOYSA-N
XLogP1.34
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
propan-2-yl 3-[(2-amino-3-methoxypropanoyl)amino]-3-(2-nitrophenyl)propanoate;hydrochloride
CID 120984159
methyl (2S)-2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 171198321
methyl 2-amino-2-(2-nitrophenyl)acetate;hydrochloride
CID 86767617
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
2-(2-nitrophenyl)propanedioic acid
CID 18413218
N-[3-amino-1-(2-nitrophenyl)-3-oxopropyl]pyridine-2-carboxamide
CID 143934438
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838

Frequently Asked Questions

What is the IUPAC name of [2-acetamido-2-(2-nitrophenyl)ethyl] acetate?
The IUPAC name of [2-acetamido-2-(2-nitrophenyl)ethyl] acetate (CID 53394519) is [2-acetamido-2-(2-nitrophenyl)ethyl] acetate.
What is the SMILES notation for [2-acetamido-2-(2-nitrophenyl)ethyl] acetate?
The canonical SMILES for [2-acetamido-2-(2-nitrophenyl)ethyl] acetate is CC(=O)NC(COC(C)=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-acetamido-2-(2-nitrophenyl)ethyl] acetate?
The InChIKey is JJHIYYYLTMNAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8(15)13-11(7-19-9(2)16)10-5-3-4-6-12(10)14(17)18/h3-6,11H,7H2,1-2H3,(H,13,15).
What are the key properties of [2-acetamido-2-(2-nitrophenyl)ethyl] acetate?
[2-acetamido-2-(2-nitrophenyl)ethyl] acetate has a molecular weight of 266.25 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetamido-2-(2-nitrophenyl)ethyl] acetate is sourced from PubChem (CID 53394519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).