propan-2-yl 2-formyl-6-nitrobenzoate

C11H11NO5 — CID 133062231

IUPACpropan-2-yl 2-formyl-6-nitrobenzoate
SMILESCC(C)OC(=O)c1c(C=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-7(2)17-11(14)10-8(6-13)4-3-5-9(10)12(15)16/h3-7H,1-2H3
InChIKeyAQLKWAYYLOYFIV-UHFFFAOYSA-N
MW237.21 g/mol
LogP1.97
Rot. Bonds4

About propan-2-yl 2-formyl-6-nitrobenzoate

propan-2-yl 2-formyl-6-nitrobenzoate (PubChem CID 133062231) has the molecular formula C11H11NO5 and a molecular weight of 237.21 g/mol. Its IUPAC name is propan-2-yl 2-formyl-6-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-formyl-6-nitrobenzoate
PubChem CID133062231
Molecular FormulaC11H11NO5
Molecular Weight237.21 g/mol
Exact Mass237.06
IUPAC Namepropan-2-yl 2-formyl-6-nitrobenzoate
SMILESCC(C)OC(=O)c1c(C=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO5/c1-7(2)17-11(14)10-8(6-13)4-3-5-9(10)12(15)16/h3-7H,1-2H3
InChIKeyAQLKWAYYLOYFIV-UHFFFAOYSA-N
XLogP1.97
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.21
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
2-formyl-6-nitrophenolate
CID 4158950
ethane;2-nitrobenzaldehyde
CID 91029364
[(2R)-1-(methylamino)-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33355015
ethanol;2-nitrobenzaldehyde
CID 175129011
sodium 2-nitrobenzaldehyde
CID 23669302
propan-2-yl 2-amino-3-nitro-6-propan-2-yloxybenzoate
CID 57221778
3-nitro-2-(3-phenylbutan-2-yloxycarbonyl)benzoic acid
CID 5116102
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[(2S)-1-(tert-butylamino)-3-methyl-1-oxobutan-2-yl] 2-methyl-6-nitrobenzoate
CID 97310488

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-formyl-6-nitrobenzoate?
The IUPAC name of propan-2-yl 2-formyl-6-nitrobenzoate (CID 133062231) is propan-2-yl 2-formyl-6-nitrobenzoate.
What is the SMILES notation for propan-2-yl 2-formyl-6-nitrobenzoate?
The canonical SMILES for propan-2-yl 2-formyl-6-nitrobenzoate is CC(C)OC(=O)c1c(C=O)cccc1[N+](=O)[O-].
What is the InChIKey of propan-2-yl 2-formyl-6-nitrobenzoate?
The InChIKey is AQLKWAYYLOYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5/c1-7(2)17-11(14)10-8(6-13)4-3-5-9(10)12(15)16/h3-7H,1-2H3.
What are the key properties of propan-2-yl 2-formyl-6-nitrobenzoate?
propan-2-yl 2-formyl-6-nitrobenzoate has a molecular weight of 237.21 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-formyl-6-nitrobenzoate is sourced from PubChem (CID 133062231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).