(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate

C14H18N2O7 — CID 13783

IUPAC(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
InChIInChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3
InChIKeyHDWLUGYOLUHEMN-UHFFFAOYSA-N
MW326.31 g/mol
LogP3.94
Rot. Bonds6

About (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate

(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate (PubChem CID 13783) has the molecular formula C14H18N2O7 and a molecular weight of 326.31 g/mol. Its IUPAC name is (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate.

Molecular Properties

Compound Name(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
PubChem CID13783
Molecular FormulaC14H18N2O7
Molecular Weight326.31 g/mol
Exact Mass326.11
IUPAC Name(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate
SMILESCCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C
InChIInChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3
InChIKeyHDWLUGYOLUHEMN-UHFFFAOYSA-N
XLogP3.94
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
The IUPAC name of (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate (CID 13783) is (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate.
What is the SMILES notation for (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
The canonical SMILES for (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate is CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C.
What is the InChIKey of (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
The InChIKey is HDWLUGYOLUHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O7/c1-5-9(4)11-6-10(15(18)19)7-12(16(20)21)13(11)23-14(17)22-8(2)3/h6-9H,5H2,1-4H3.
What are the key properties of (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate?
(2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate has a molecular weight of 326.31 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-4,6-dinitrophenyl) propan-2-yl carbonate is sourced from PubChem (CID 13783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).