propan-2-yl 2-methoxy-5-nitrobenzoate

C11H13NO5 — CID 112722997

IUPACpropan-2-yl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C
InChIInChI=1S/C11H13NO5/c1-7(2)17-11(13)9-6-8(12(14)15)4-5-10(9)16-3/h4-7H,1-3H3
InChIKeyBBCLMYVHHOCPDH-UHFFFAOYSA-N
MW239.23 g/mol
LogP2.17
Rot. Bonds4

About propan-2-yl 2-methoxy-5-nitrobenzoate

propan-2-yl 2-methoxy-5-nitrobenzoate (PubChem CID 112722997) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is propan-2-yl 2-methoxy-5-nitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-methoxy-5-nitrobenzoate
PubChem CID112722997
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Namepropan-2-yl 2-methoxy-5-nitrobenzoate
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C
InChIInChI=1S/C11H13NO5/c1-7(2)17-11(13)9-6-8(12(14)15)4-5-10(9)16-3/h4-7H,1-3H3
InChIKeyBBCLMYVHHOCPDH-UHFFFAOYSA-N
XLogP2.17
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 52.17
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

[(2R)-but-3-yn-2-yl] 2-methoxy-5-nitrobenzoate
CID 95635924
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[1-(3-nitroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55402558
[1-oxo-1-(2,4,5-trichloroanilino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608689
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 55422950
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-methoxy-5-nitrobenzoate
CID 8994246
prop-2-ynyl 2-methoxy-5-nitrobenzoate
CID 51289589
methyl 2-methoxy-5-(4-nitrophenyl)benzoate
CID 69207939
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-methoxy-5-nitrobenzoate
CID 46608725
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
propan-2-yl 5-ethyl-2-methoxybenzoate
CID 82551716

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methoxy-5-nitrobenzoate?
The IUPAC name of propan-2-yl 2-methoxy-5-nitrobenzoate (CID 112722997) is propan-2-yl 2-methoxy-5-nitrobenzoate.
What is the SMILES notation for propan-2-yl 2-methoxy-5-nitrobenzoate?
The canonical SMILES for propan-2-yl 2-methoxy-5-nitrobenzoate is COc1ccc([N+](=O)[O-])cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-methoxy-5-nitrobenzoate?
The InChIKey is BBCLMYVHHOCPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-7(2)17-11(13)9-6-8(12(14)15)4-5-10(9)16-3/h4-7H,1-3H3.
What are the key properties of propan-2-yl 2-methoxy-5-nitrobenzoate?
propan-2-yl 2-methoxy-5-nitrobenzoate has a molecular weight of 239.23 g/mol, XLogP of 2.17, 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-methoxy-5-nitrobenzoate is sourced from PubChem (CID 112722997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).