propan-2-yl 4-(nitrooxymethyl)benzoate

C11H13NO5 — CID 89112347

IUPACpropan-2-yl 4-(nitrooxymethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-8(2)17-11(13)10-5-3-9(4-6-10)7-16-12(14)15/h3-6,8H,7H2,1-2H3
InChIKeyQNYORIVOMPHAKU-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.96
Rot. Bonds5

About propan-2-yl 4-(nitrooxymethyl)benzoate

propan-2-yl 4-(nitrooxymethyl)benzoate (PubChem CID 89112347) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is propan-2-yl 4-(nitrooxymethyl)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(nitrooxymethyl)benzoate
PubChem CID89112347
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namepropan-2-yl 4-(nitrooxymethyl)benzoate
SMILESCC(C)OC(=O)c1ccc(CO[N+](=O)[O-])cc1
InChIInChI=1S/C11H13NO5/c1-8(2)17-11(13)10-5-3-9(4-6-10)7-16-12(14)15/h3-6,8H,7H2,1-2H3
InChIKeyQNYORIVOMPHAKU-UHFFFAOYSA-N
XLogP1.96
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

propan-2-yl 2-[4-(nitrooxymethyl)phenyl]-2-oxoacetate
CID 59128263
(4-acetylphenyl)methyl nitrate
CID 58158806
propan-2-yl 4-ethylbenzoate
CID 583760
propan-2-yl 4-(hydroxymethyl)benzoate
CID 78907782
(2,3,4,5,6-pentafluorophenyl) 4-(nitrooxymethyl)benzoate
CID 11660547
(4-propan-2-ylphenyl)methyl nitrate
CID 14545608
propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
magnesium;dipropan-2-yl benzene-1,4-dicarboxylate;hydride
CID 174514429
[1-[tert-butyl-[4-(nitrooxymethyl)benzoyl]amino]-3-hydroxypropan-2-yl] 4-(nitrooxymethyl)benzoate
CID 11225896
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812
propan-2-yl 4-(methylsulfanylmethyl)benzoate
CID 78907964

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(nitrooxymethyl)benzoate?
The IUPAC name of propan-2-yl 4-(nitrooxymethyl)benzoate (CID 89112347) is propan-2-yl 4-(nitrooxymethyl)benzoate.
What is the SMILES notation for propan-2-yl 4-(nitrooxymethyl)benzoate?
The canonical SMILES for propan-2-yl 4-(nitrooxymethyl)benzoate is CC(C)OC(=O)c1ccc(CO[N+](=O)[O-])cc1.
What is the InChIKey of propan-2-yl 4-(nitrooxymethyl)benzoate?
The InChIKey is QNYORIVOMPHAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-8(2)17-11(13)10-5-3-9(4-6-10)7-16-12(14)15/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 4-(nitrooxymethyl)benzoate?
propan-2-yl 4-(nitrooxymethyl)benzoate has a molecular weight of 239.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(nitrooxymethyl)benzoate is sourced from PubChem (CID 89112347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).