(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate

C12H15NO5 — CID 59710826

IUPAC(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
SMILESCCC(=O)OCc1cc(OC)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-12(14)18-7-9-6-11(17-3)8(2)5-10(9)13(15)16/h5-6H,4,7H2,1-3H3
InChIKeyDMKBJPOFUIYQKL-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.37
Rot. Bonds5

About (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate

(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate (PubChem CID 59710826) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate.

Molecular Properties

Compound Name(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
PubChem CID59710826
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
SMILESCCC(=O)OCc1cc(OC)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-4-12(14)18-7-9-6-11(17-3)8(2)5-10(9)13(15)16/h5-6H,4,7H2,1-3H3
InChIKeyDMKBJPOFUIYQKL-UHFFFAOYSA-N
XLogP2.37
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.37
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

bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
(2S)-2-amino-4-[(4,5-dimethoxy-2-nitrophenyl)methoxy]-4-oxobutanoic acid
CID 118912666
CID 150407142
CID 150407142
3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
CID 158207291
(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate
CID 170247191
(4,5-dimethoxy-2-nitrophenyl)methyl N-methylcarbamate;ethane
CID 170600738
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
CID 135157275
(4,5-dimethoxy-2-nitrophenyl)methyl 2-methylbutan-2-yl carbonate
CID 170387678
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
ethyl 2-[[4,5-bis(hydroxymethyl)-2-nitrophenyl]methoxycarbonyloxy]-2-[(4,5-dimethoxy-2-nitrophenyl)methoxycarbonyloxy]acetate
CID 126681123

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate?
The IUPAC name of (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate (CID 59710826) is (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate.
What is the SMILES notation for (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate?
The canonical SMILES for (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate is CCC(=O)OCc1cc(OC)c(C)cc1[N+](=O)[O-].
What is the InChIKey of (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate?
The InChIKey is DMKBJPOFUIYQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-12(14)18-7-9-6-11(17-3)8(2)5-10(9)13(15)16/h5-6H,4,7H2,1-3H3.
What are the key properties of (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate?
(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate has a molecular weight of 253.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate is sourced from PubChem (CID 59710826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).