methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate

C13H17NO5 — CID 54372305

IUPACmethyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
SMILESCOC(=O)C(CCc1ccc(OC)c(OC)c1)N=O
InChIInChI=1S/C13H17NO5/c1-17-11-7-5-9(8-12(11)18-2)4-6-10(14-16)13(15)19-3/h5,7-8,10H,4,6H2,1-3H3
InChIKeyUUAZNVQYXOUEIA-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.94
Rot. Bonds7

About methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate

methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate (PubChem CID 54372305) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate.

Molecular Properties

Compound Namemethyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
PubChem CID54372305
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Namemethyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
SMILESCOC(=O)C(CCc1ccc(OC)c(OC)c1)N=O
InChIInChI=1S/C13H17NO5/c1-17-11-7-5-9(8-12(11)18-2)4-6-10(14-16)13(15)19-3/h5,7-8,10H,4,6H2,1-3H3
InChIKeyUUAZNVQYXOUEIA-UHFFFAOYSA-N
XLogP1.94
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]butanediamide
CID 162388053
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(methylamino)pentanamide;methanol
CID 142207459
ethyl (3R)-3-amino-5-(3,4-dimethoxyphenyl)pentanoate
CID 23533716
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
1-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(3-methylbutyl)benzene-1,4-dicarboxamide
CID 109048227
N-[2-(3,4-dimethoxyphenyl)ethyl]carbamoyl iodide
CID 163923195
N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide;trihydrate
CID 70552532
dimethyl (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methoxy]butanedioate
CID 171933870
2-[[amino-[[2-(3,4-dimethoxyphenyl)acetyl]amino]methylidene]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenylpropanamide
CID 118586509
2-(3,4-dimethoxyphenyl)ethylhydrazine
CID 18070259
2-amino-5-(3,4-dimethoxyphenyl)pentanoic acid
CID 115005508
3-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-sulfanylidenepropanamide
CID 28942362

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate?
The IUPAC name of methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate (CID 54372305) is methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate.
What is the SMILES notation for methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate?
The canonical SMILES for methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate is COC(=O)C(CCc1ccc(OC)c(OC)c1)N=O.
What is the InChIKey of methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate?
The InChIKey is UUAZNVQYXOUEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-17-11-7-5-9(8-12(11)18-2)4-6-10(14-16)13(15)19-3/h5,7-8,10H,4,6H2,1-3H3.
What are the key properties of methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate?
methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate has a molecular weight of 267.28 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate is sourced from PubChem (CID 54372305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).