1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate

C13H16N2O7 — CID 163526605

IUPAC1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)OCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7/c1-8(2)21-7-9(3)22-13(16)10-4-11(14(17)18)6-12(5-10)15(19)20/h4-6,8-9H,7H2,1-3H3
InChIKeyDPHQBQVLVZPZNO-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.47
Rot. Bonds7

About 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate

1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate (PubChem CID 163526605) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
PubChem CID163526605
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
SMILESCC(C)OCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7/c1-8(2)21-7-9(3)22-13(16)10-4-11(14(17)18)6-12(5-10)15(19)20/h4-6,8-9H,7H2,1-3H3
InChIKeyDPHQBQVLVZPZNO-UHFFFAOYSA-N
XLogP2.47
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.47
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'}

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Related Compounds

1-propoxypropan-2-yl 3,5-dinitrobenzoate
CID 139608518
(4-ethoxy-4-oxobutan-2-yl) 3,5-dinitrobenzoate
CID 12723173
1-methoxypropan-2-yl 3-chlorosulfonyl-5-nitrobenzoate
CID 65374736
butan-2-yl 4-nitrobenzoate
CID 591695
methyl 3-(hydroxymethyl)-5-nitrobenzoate
CID 10703703
prop-2-enyl 3-methyl-5-nitrobenzoate
CID 22168557
methyl 3-[[(2S)-1-methoxypropan-2-yl]carbamoyl]-5-nitrobenzoate
CID 883976
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
CID 44726304
3-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 8020853
pentan-3-yl 4-nitrobenzoate
CID 91720901
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
[(2S)-6-methylhept-5-en-2-yl] 4-nitrobenzoate
CID 165348555

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate?
The IUPAC name of 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate (CID 163526605) is 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate.
What is the SMILES notation for 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate?
The canonical SMILES for 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate is CC(C)OCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate?
The InChIKey is DPHQBQVLVZPZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-8(2)21-7-9(3)22-13(16)10-4-11(14(17)18)6-12(5-10)15(19)20/h4-6,8-9H,7H2,1-3H3.
What are the key properties of 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate?
1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate has a molecular weight of 312.28 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate is sourced from PubChem (CID 163526605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).