(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate

C14H18N2O5 — CID 20513321

IUPAC(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
SMILESCC(=O)Nc1c(OC(C)=O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-8(17)15-13-11(16(19)20)6-10(14(3,4)5)7-12(13)21-9(2)18/h6-7H,1-5H3,(H,15,17)
InChIKeyURELJNVCEBTCHA-UHFFFAOYSA-N
MW294.31 g/mol
LogP2.78
Rot. Bonds3

About (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate

(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate (PubChem CID 20513321) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate.

Molecular Properties

Compound Name(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
PubChem CID20513321
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate
SMILESCC(=O)Nc1c(OC(C)=O)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-8(17)15-13-11(16(19)20)6-10(14(3,4)5)7-12(13)21-9(2)18/h6-7H,1-5H3,(H,15,17)
InChIKeyURELJNVCEBTCHA-UHFFFAOYSA-N
XLogP2.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.78
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-6-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 134828491
5-tert-butyl-2-(4-tert-butyl-2,6-dinitrophenyl)-1,3-dinitrobenzene
CID 56737149
tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
CID 174420735
[4-bromo-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-nitrophenyl] acetate
CID 160643930
N-(3-acetamido-6-methyl-2,4-dinitrophenyl)acetamide
CID 102249243
(2,4-difluoro-5-nitrophenyl) acetate
CID 174766654
4-acetamido-3-chloro-5-nitrobenzoic acid
CID 154365405
(2-tert-butyl-4-nitrophenyl) acetate
CID 151212861
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
CID 159114276
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
N-[2-(2,2-dimethylpropyl)-4-fluoro-6-nitrophenyl]acetamide
CID 146349385
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181

Frequently Asked Questions

What is the IUPAC name of (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate?
The IUPAC name of (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate (CID 20513321) is (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate.
What is the SMILES notation for (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate?
The canonical SMILES for (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate is CC(=O)Nc1c(OC(C)=O)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate?
The InChIKey is URELJNVCEBTCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(17)15-13-11(16(19)20)6-10(14(3,4)5)7-12(13)21-9(2)18/h6-7H,1-5H3,(H,15,17).
What are the key properties of (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate?
(2-acetamido-5-tert-butyl-3-nitrophenyl) acetate has a molecular weight of 294.31 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamido-5-tert-butyl-3-nitrophenyl) acetate is sourced from PubChem (CID 20513321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).