methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate

C12H17NO5Si — CID 56529289

IUPACmethyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OC[Si](C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17NO5Si/c1-17-12(14)9-5-6-11(10(7-9)13(15)16)18-8-19(2,3)4/h5-7H,8H2,1-4H3
InChIKeyVURPISMXDGHFLI-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.64
Rot. Bonds5

About methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate

methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate (PubChem CID 56529289) has the molecular formula C12H17NO5Si and a molecular weight of 283.36 g/mol. Its IUPAC name is methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
PubChem CID56529289
Molecular FormulaC12H17NO5Si
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Namemethyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
SMILESCOC(=O)c1ccc(OC[Si](C)(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17NO5Si/c1-17-12(14)9-5-6-11(10(7-9)13(15)16)18-8-19(2,3)4/h5-7H,8H2,1-4H3
InChIKeyVURPISMXDGHFLI-UHFFFAOYSA-N
XLogP2.64
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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

methyl 3-nitro-4-prop-2-ynoxybenzoate
CID 121222954
methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
methyl 4-[(4-amino-5,6-dimethylfuro[2,3-d]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 71848319
methyl 3-nitro-4-pentanoyloxybenzoate
CID 91299527
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-[(5,7-dimethylimidazo[1,2-a]pyrimidin-2-yl)methoxy]-3-nitrobenzoate
CID 55374668

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate?
The IUPAC name of methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate (CID 56529289) is methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate.
What is the SMILES notation for methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate?
The canonical SMILES for methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate is COC(=O)c1ccc(OC[Si](C)(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate?
The InChIKey is VURPISMXDGHFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5Si/c1-17-12(14)9-5-6-11(10(7-9)13(15)16)18-8-19(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate?
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate has a molecular weight of 283.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate is sourced from PubChem (CID 56529289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).