methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate

C12H16N2O5 — CID 113223309

IUPACmethyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCCN(C)C)c1
InChIInChI=1S/C12H16N2O5/c1-13(2)6-7-19-11-8-9(12(15)18-3)4-5-10(11)14(16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyYVKFBTAALDHBDI-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.32
Rot. Bonds6

About methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate

methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate (PubChem CID 113223309) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
PubChem CID113223309
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
SMILESCOC(=O)c1ccc([N+](=O)[O-])c(OCCN(C)C)c1
InChIInChI=1S/C12H16N2O5/c1-13(2)6-7-19-11-8-9(12(15)18-3)4-5-10(11)14(16)17/h4-5,8H,6-7H2,1-3H3
InChIKeyYVKFBTAALDHBDI-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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

methyl 3-(4-methoxybutoxy)-4-nitrobenzoate
CID 23286730
methyl 4-nitro-3-octoxybenzoate
CID 18462171
methyl 3-(2-butoxyethoxy)-4-nitrobenzoate
CID 115587323
3-[2-(dimethylamino)ethoxy]-N-ethyl-4-nitro-N-propylbenzamide
CID 153387403
methyl 3-(3-methoxy-2-methyl-3-oxopropoxy)-4-nitrobenzoate
CID 175143200
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 3-[(2-bromo-5-methoxycarbonylphenyl)methoxy]-4-nitrobenzoate
CID 139932804
methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
N-[[3-[2-(dimethylamino)ethoxy]-4-nitrophenyl]methyl]cyclopropanamine
CID 62115529
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
N',N'-dimethyl-N-[2-(5-methyl-2-nitrophenoxy)ethyl]ethane-1,2-diamine
CID 2966260
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate?
The IUPAC name of methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate (CID 113223309) is methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate?
The canonical SMILES for methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate is COC(=O)c1ccc([N+](=O)[O-])c(OCCN(C)C)c1.
What is the InChIKey of methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate?
The InChIKey is YVKFBTAALDHBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-13(2)6-7-19-11-8-9(12(15)18-3)4-5-10(11)14(16)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate?
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate has a molecular weight of 268.27 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate is sourced from PubChem (CID 113223309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).