[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate

C14H18N2O5 — CID 139892263

IUPAC[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
SMILESCC(=O)Nc1ccc(C(C)(C)COC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(17)15-12-6-5-11(7-13(12)16(19)20)14(3,4)8-21-10(2)18/h5-7H,8H2,1-4H3,(H,15,17)
InChIKeyVLITXDRHCSMUGL-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.39
Rot. Bonds5

About [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate

[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate (PubChem CID 139892263) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
PubChem CID139892263
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
SMILESCC(=O)Nc1ccc(C(C)(C)COC(C)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-9(17)15-12-6-5-11(7-13(12)16(19)20)14(3,4)8-21-10(2)18/h5-7H,8H2,1-4H3,(H,15,17)
InChIKeyVLITXDRHCSMUGL-UHFFFAOYSA-N
XLogP2.39
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.39
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

[2-methyl-2-[2-nitro-4-(trifluoromethyl)anilino]propyl] acetate
CID 18509880
N-[4-(2-cyanopropan-2-yl)-2-nitrophenyl]acetamide;ethane
CID 164905537
CID 171371571
CID 171371571
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
methyl 3-(4-acetamido-3-nitrophenyl)propanoate
CID 69217638
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645
3-amino-2-methoxy-N-[2-nitro-4-(trifluoromethyl)phenyl]propanamide
CID 106111799
1-fluoro-4-(1-methoxy-2-methylpropan-2-yl)-2-nitrobenzene
CID 67775403
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569
4-acetamido-N-[2-nitro-4-(trifluoromethyl)phenyl]benzamide
CID 90064329
3-(4-iodo-2-nitroanilino)propyl acetate
CID 126688448
(2R)-2-amino-N-(4-methoxy-2-nitrophenyl)-3,3-dimethylbutanamide
CID 103928804

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate?
The IUPAC name of [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate (CID 139892263) is [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate.
What is the SMILES notation for [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate?
The canonical SMILES for [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate is CC(=O)Nc1ccc(C(C)(C)COC(C)=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate?
The InChIKey is VLITXDRHCSMUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-9(17)15-12-6-5-11(7-13(12)16(19)20)14(3,4)8-21-10(2)18/h5-7H,8H2,1-4H3,(H,15,17).
What are the key properties of [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate?
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate has a molecular weight of 294.31 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate is sourced from PubChem (CID 139892263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).