1-propoxypropan-2-yl 3,5-dinitrobenzoate

C13H16N2O7 — CID 139608518

IUPAC1-propoxypropan-2-yl 3,5-dinitrobenzoate
SMILESCCCOCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7/c1-3-4-21-8-9(2)22-13(16)10-5-11(14(17)18)7-12(6-10)15(19)20/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBERREEDOXDTNBH-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.47
Rot. Bonds8

About 1-propoxypropan-2-yl 3,5-dinitrobenzoate

1-propoxypropan-2-yl 3,5-dinitrobenzoate (PubChem CID 139608518) has the molecular formula C13H16N2O7 and a molecular weight of 312.28 g/mol. Its IUPAC name is 1-propoxypropan-2-yl 3,5-dinitrobenzoate.

Molecular Properties

Compound Name1-propoxypropan-2-yl 3,5-dinitrobenzoate
PubChem CID139608518
Molecular FormulaC13H16N2O7
Molecular Weight312.28 g/mol
Exact Mass312.10
IUPAC Name1-propoxypropan-2-yl 3,5-dinitrobenzoate
SMILESCCCOCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O7/c1-3-4-21-8-9(2)22-13(16)10-5-11(14(17)18)7-12(6-10)15(19)20/h5-7,9H,3-4,8H2,1-2H3
InChIKeyBERREEDOXDTNBH-UHFFFAOYSA-N
XLogP2.47
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-propan-2-yloxypropan-2-yl 3,5-dinitrobenzoate
CID 163526605
(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-[[(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
[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl] 3-bromo-5-[[3-bromo-5-[(2S)-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]oxycarbonylphenyl]diazenyl]benzoate
CID 122208566
nonyl 3-bromo-5-nitrobenzoate
CID 121005183
3,5-dinitrobenzoyl chloride;propyl benzoate
CID 174221155
hexan-2-yl N-(3,5-dinitrophenyl)carbamate
CID 2794480

Frequently Asked Questions

What is the IUPAC name of 1-propoxypropan-2-yl 3,5-dinitrobenzoate?
The IUPAC name of 1-propoxypropan-2-yl 3,5-dinitrobenzoate (CID 139608518) is 1-propoxypropan-2-yl 3,5-dinitrobenzoate.
What is the SMILES notation for 1-propoxypropan-2-yl 3,5-dinitrobenzoate?
The canonical SMILES for 1-propoxypropan-2-yl 3,5-dinitrobenzoate is CCCOCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-propoxypropan-2-yl 3,5-dinitrobenzoate?
The InChIKey is BERREEDOXDTNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O7/c1-3-4-21-8-9(2)22-13(16)10-5-11(14(17)18)7-12(6-10)15(19)20/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-propoxypropan-2-yl 3,5-dinitrobenzoate?
1-propoxypropan-2-yl 3,5-dinitrobenzoate has a molecular weight of 312.28 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxypropan-2-yl 3,5-dinitrobenzoate is sourced from PubChem (CID 139608518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).