(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate

C13H16N2O7 — CID 14304763

IUPAC(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C13H16N2O7/c1-5-21-12(16)22-11-9(13(2,3)4)6-8(14(17)18)7-10(11)15(19)20/h6-7H,5H2,1-4H3
InChIKeyIXNUTQCZWAHNPN-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.34
Rot. Bonds4

About (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate

(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate (PubChem CID 14304763) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate.

Molecular Properties

Compound Name(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
PubChem CID14304763
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
SMILESCCOC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C
InChIInChI=1S/C13H16N2O7/c1-5-21-12(16)22-11-9(13(2,3)4)6-8(14(17)18)7-10(11)15(19)20/h6-7H,5H2,1-4H3
InChIKeyIXNUTQCZWAHNPN-UHFFFAOYSA-N
XLogP3.34
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833
tert-butyl (4-tert-butyl-2-ethoxy-6-nitrophenyl) carbonate
CID 174420735
cobalt(3+);tris(ethene-1,1,2,2-tetramine);(2-methyl-4,6-dinitrophenyl) 2,2-dichloroacetate
CID 173433720
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
ethyl (5-fluoro-2-nitrophenyl) carbonate
CID 91722650
ethyl 2-(trifluoromethylsulfonyl)-2-(2,4,6-trinitrophenyl)acetate
CID 11059081
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
1-(3-tert-butyl-2-hydroxy-5-nitrophenyl)propan-1-one
CID 175010805
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene
CID 173451460

Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate?
The IUPAC name of (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate (CID 14304763) is (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate.
What is the SMILES notation for (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate?
The canonical SMILES for (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate is CCOC(=O)Oc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1C(C)(C)C.
What is the InChIKey of (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate?
The InChIKey is IXNUTQCZWAHNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-5-21-12(16)22-11-9(13(2,3)4)6-8(14(17)18)7-10(11)15(19)20/h6-7H,5H2,1-4H3.
What are the key properties of (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate?
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate has a molecular weight of 312.28 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate is sourced from PubChem (CID 14304763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).