methyl 3-nitro-4-pentanoyloxybenzoate

C13H15NO6 — CID 91299527

IUPACmethyl 3-nitro-4-pentanoyloxybenzoate
SMILESCCCCC(=O)Oc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-3-4-5-12(15)20-11-7-6-9(13(16)19-2)8-10(11)14(17)18/h6-8H,3-5H2,1-2H3
InChIKeyATDHSOCQSBSWEB-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.48
Rot. Bonds6

About methyl 3-nitro-4-pentanoyloxybenzoate

methyl 3-nitro-4-pentanoyloxybenzoate (PubChem CID 91299527) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is methyl 3-nitro-4-pentanoyloxybenzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-pentanoyloxybenzoate
PubChem CID91299527
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Namemethyl 3-nitro-4-pentanoyloxybenzoate
SMILESCCCCC(=O)Oc1ccc(C(=O)OC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15NO6/c1-3-4-5-12(15)20-11-7-6-9(13(16)19-2)8-10(11)14(17)18/h6-8H,3-5H2,1-2H3
InChIKeyATDHSOCQSBSWEB-UHFFFAOYSA-N
XLogP2.48
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-hexanoyloxy-3-nitrobenzoic acid
CID 14057313
(2,4-dinitrophenyl) pentanoate
CID 71404931
methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 5-(4-ethoxy-3-nitrophenyl)-5-oxopentanoate
CID 82347085
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
4-(4-methoxy-4-oxobutoxy)-3-nitrobenzoic acid
CID 43378071
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
(2-nitrophenyl) hexadecanoate
CID 4072416
methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
bis(4-fluoro-2-nitrophenyl) pentanedioate
CID 4080106
(4-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-pentanoyloxybenzoate?
The IUPAC name of methyl 3-nitro-4-pentanoyloxybenzoate (CID 91299527) is methyl 3-nitro-4-pentanoyloxybenzoate.
What is the SMILES notation for methyl 3-nitro-4-pentanoyloxybenzoate?
The canonical SMILES for methyl 3-nitro-4-pentanoyloxybenzoate is CCCCC(=O)Oc1ccc(C(=O)OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-4-pentanoyloxybenzoate?
The InChIKey is ATDHSOCQSBSWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-4-5-12(15)20-11-7-6-9(13(16)19-2)8-10(11)14(17)18/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 3-nitro-4-pentanoyloxybenzoate?
methyl 3-nitro-4-pentanoyloxybenzoate has a molecular weight of 281.26 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-pentanoyloxybenzoate is sourced from PubChem (CID 91299527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).