tert-butyl 2-nitrobenzoate;ethane

C13H19NO4 — CID 142865512

IUPACtert-butyl 2-nitrobenzoate;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4.C2H6/c1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15;1-2/h4-7H,1-3H3;1-2H3
InChIKeyVJHDPWGEFBBMLQ-UHFFFAOYSA-N
MW253.30 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl 2-nitrobenzoate;ethane

tert-butyl 2-nitrobenzoate;ethane (PubChem CID 142865512) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 2-nitrobenzoate;ethane.

Molecular Properties

Compound Nametert-butyl 2-nitrobenzoate;ethane
PubChem CID142865512
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl 2-nitrobenzoate;ethane
SMILESCC.CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO4.C2H6/c1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15;1-2/h4-7H,1-3H3;1-2H3
InChIKeyVJHDPWGEFBBMLQ-UHFFFAOYSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.58
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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Related Compounds

(3-hydroxy-2,3-dimethylbutan-2-yl) 2-nitrobenzoate
CID 11032833
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
tert-butyl 4-[2-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-3-nitrobenzoate
CID 135323556
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
tert-butyl 2-amino-3-(4-hydroxy-3-nitrophenyl)benzoate
CID 135741492
tert-butyl 2-chloro-4-(2-nitroanilino)benzoate
CID 144826964
cyano 2-nitrobenzoate
CID 154624336
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-nitrobenzoate;ethane?
The IUPAC name of tert-butyl 2-nitrobenzoate;ethane (CID 142865512) is tert-butyl 2-nitrobenzoate;ethane.
What is the SMILES notation for tert-butyl 2-nitrobenzoate;ethane?
The canonical SMILES for tert-butyl 2-nitrobenzoate;ethane is CC.CC(C)(C)OC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-nitrobenzoate;ethane?
The InChIKey is VJHDPWGEFBBMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO4.C2H6/c1-11(2,3)16-10(13)8-6-4-5-7-9(8)12(14)15;1-2/h4-7H,1-3H3;1-2H3.
What are the key properties of tert-butyl 2-nitrobenzoate;ethane?
tert-butyl 2-nitrobenzoate;ethane has a molecular weight of 253.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-nitrobenzoate;ethane is sourced from PubChem (CID 142865512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).