methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate

C12H16N2O5 — CID 81166044

IUPACmethyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-13(8-12(15)19-3)7-9-4-10(14(16)17)6-11(5-9)18-2/h4-6H,7-8H2,1-3H3
InChIKeySTIANIRXPPLOAG-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.21
Rot. Bonds6

About methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate

methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate (PubChem CID 81166044) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
PubChem CID81166044
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
SMILESCOC(=O)CN(C)Cc1cc(OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16N2O5/c1-13(8-12(15)19-3)7-9-4-10(14(16)17)6-11(5-9)18-2/h4-6H,7-8H2,1-3H3
InChIKeySTIANIRXPPLOAG-UHFFFAOYSA-N
XLogP1.21
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362
methyl 2-[ethyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetate
CID 81166191
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
methyl 2-[(3,5-dimethylphenyl)methyl-methylamino]acetate
CID 60670382
methyl 2-[ethyl-[(3-fluoro-5-nitrophenyl)methyl]amino]acetate
CID 112649064
ethyl 2-(3-methoxy-5-nitrophenyl)acetate
CID 134640478
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
2-[(3-methoxy-5-nitrophenyl)methylamino]acetamide
CID 81150122
methyl 3-(3-methoxy-5-nitroanilino)propanoate
CID 80724595
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
2-[(4-methoxyphenyl)methyl-methylamino]-N-(3-nitrophenyl)acetamide
CID 8761647
3-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
CID 102848414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate?
The IUPAC name of methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate (CID 81166044) is methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate.
What is the SMILES notation for methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate?
The canonical SMILES for methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate is COC(=O)CN(C)Cc1cc(OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate?
The InChIKey is STIANIRXPPLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13(8-12(15)19-3)7-9-4-10(14(16)17)6-11(5-9)18-2/h4-6H,7-8H2,1-3H3.
What are the key properties of methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate?
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate has a molecular weight of 268.27 g/mol, XLogP of 1.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate is sourced from PubChem (CID 81166044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).