methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate

C12H13NO6 — CID 89049425

IUPACmethyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)N=O)c(OC)c1
InChIInChI=1S/C12H13NO6/c1-7(11(14)13-16)19-9-5-4-8(12(15)18-3)6-10(9)17-2/h4-7H,1-3H3
InChIKeyXGCOQLSOVCCWHW-UHFFFAOYSA-N
MW267.24 g/mol
LogP1.54
Rot. Bonds5

About methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate

methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate (PubChem CID 89049425) has the molecular formula C12H13NO6 and a molecular weight of 267.24 g/mol. Its IUPAC name is methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
PubChem CID89049425
Molecular FormulaC12H13NO6
Molecular Weight267.24 g/mol
Exact Mass267.07
IUPAC Namemethyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C(=O)N=O)c(OC)c1
InChIInChI=1S/C12H13NO6/c1-7(11(14)13-16)19-9-5-4-8(12(15)18-3)6-10(9)17-2/h4-7H,1-3H3
InChIKeyXGCOQLSOVCCWHW-UHFFFAOYSA-N
XLogP1.54
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
methyl 3-methoxy-4-[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl]oxybenzoate
CID 8729011
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
CID 145145919
methyl 3-methoxy-4-[(1S)-1-phenylethoxy]benzoate
CID 121407788
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
3-methoxy-4-(1-methoxy-1-oxopropan-2-yl)oxybenzoic acid
CID 2981353
methyl 3-methoxy-4-[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]oxybenzoate
CID 24511790
3-methoxy-4-[(2R)-1-methoxy-1-oxopropan-2-yl]oxybenzoate
CID 2237504
methyl 3-aminoperoxy-4-[(2R)-3-oxobutan-2-yl]oxybenzoate
CID 58376242
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-[2-(3,4-dimethylphenoxy)propanoyloxy]-3-methoxybenzoate
CID 2900157
methyl 3-methoxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzoate
CID 117053368

Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate?
The IUPAC name of methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate (CID 89049425) is methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate.
What is the SMILES notation for methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate?
The canonical SMILES for methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate is COC(=O)c1ccc(OC(C)C(=O)N=O)c(OC)c1.
What is the InChIKey of methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate?
The InChIKey is XGCOQLSOVCCWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO6/c1-7(11(14)13-16)19-9-5-4-8(12(15)18-3)6-10(9)17-2/h4-7H,1-3H3.
What are the key properties of methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate?
methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate has a molecular weight of 267.24 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate is sourced from PubChem (CID 89049425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).