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

C12H15NO5 — CID 135157275

IUPAC(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
SMILESCOc1cc(OC(=O)C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15NO5/c1-7(2)12(14)18-11-6-10(17-4)8(3)5-9(11)13(15)16/h5-7H,1-4H3
InChIKeyUWABEOZLCWJIRG-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.47
Rot. Bonds4

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

(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate (PubChem CID 135157275) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate.

Molecular Properties

Compound Name(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
PubChem CID135157275
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate
SMILESCOc1cc(OC(=O)C(C)C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15NO5/c1-7(2)12(14)18-11-6-10(17-4)8(3)5-9(11)13(15)16/h5-7H,1-4H3
InChIKeyUWABEOZLCWJIRG-UHFFFAOYSA-N
XLogP2.47
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.47
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-4-methyl-2-nitrophenyl)methyl propanoate
CID 59710826
(5-methoxy-4-methyl-2-nitrophenyl)methyl di(propan-2-yl)carbamoyloxymethanesulfonate
CID 170247191
3-aminobutanoic acid;3-[(5-methoxy-4-methyl-2-nitrophenyl)methoxycarbonylamino]butanoic acid
CID 158207291
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
ethane;2-methoxy-4-methyl-5-nitroaniline
CID 145393912
2-amino-4-methoxy-5-nitrobenzamide
CID 131344074
2-(5-methoxy-2-methyl-4-nitrophenyl)propan-2-amine
CID 122629328
4-(2,4-dimethoxy-5-nitrophenyl)butan-2-amine
CID 112720882
[4-[2-(2-methylpropanoylamino)ethyl]-2-nitrophenyl] 2-methylpropanoate
CID 10496066
2,4-dimethoxy-5-nitrobenzoyl chloride
CID 21406539
4-hydroxy-5-methoxy-2-nitrobenzaldehyde;5-methoxy-4-methyl-2-nitrobenzaldehyde
CID 158766673
1-(3-methoxy-4-nitrophenyl)-2-methylpropan-1-one
CID 83969059

Frequently Asked Questions

What is the IUPAC name of (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate?
The IUPAC name of (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate (CID 135157275) is (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate.
What is the SMILES notation for (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate?
The canonical SMILES for (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate is COc1cc(OC(=O)C(C)C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate?
The InChIKey is UWABEOZLCWJIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-7(2)12(14)18-11-6-10(17-4)8(3)5-9(11)13(15)16/h5-7H,1-4H3.
What are the key properties of (5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate?
(5-methoxy-4-methyl-2-nitrophenyl) 2-methylpropanoate has a molecular weight of 253.25 g/mol, XLogP of 2.47, 4 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) 2-methylpropanoate is sourced from PubChem (CID 135157275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).