methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate

C15H20N2O5 — CID 70846008

IUPACmethyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(CN(C)C2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-16(12-5-7-22-8-6-12)10-11-3-4-14(17(19)20)13(9-11)15(18)21-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQFPMTGOGSKWRMR-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.99
Rot. Bonds5

About methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate

methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate (PubChem CID 70846008) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
PubChem CID70846008
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namemethyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate
SMILESCOC(=O)c1cc(CN(C)C2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O5/c1-16(12-5-7-22-8-6-12)10-11-3-4-14(17(19)20)13(9-11)15(18)21-2/h3-4,9,12H,5-8,10H2,1-2H3
InChIKeyQFPMTGOGSKWRMR-UHFFFAOYSA-N
XLogP1.99
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.99
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-fluoro-5-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 114012202
methyl 5-hydroxy-2-nitrobenzoate
CID 12922678
methyl 2-nitro-5-[(2-oxo-1,3-oxazolidin-3-yl)methyl]benzoate
CID 67527895
methyl 5-[[(2S)-2-ethylpyrrolidin-1-yl]methyl]-2-nitrobenzoate
CID 70954936
N-[(3-chloro-4-nitrophenyl)methyl]-N-methylpiperidin-4-amine
CID 120835248
methyl 2-nitro-5-(thiomorpholin-4-ylmethyl)benzoate
CID 70845672
5-chloro-N-methyl-2-nitro-N-(oxan-4-yl)benzamide
CID 43611011
4-[[methyl(oxan-4-yl)amino]methyl]benzoic acid
CID 43611411
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 2-nitro-5-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 67528532
methyl 5-[(4-methoxyphenyl)sulfanylmethyl]-2-nitrobenzoate
CID 174441436
N-[(4-methoxy-3-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119912831

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate (CID 70846008) is methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate is COC(=O)c1cc(CN(C)C2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate?
The InChIKey is QFPMTGOGSKWRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-16(12-5-7-22-8-6-12)10-11-3-4-14(17(19)20)13(9-11)15(18)21-2/h3-4,9,12H,5-8,10H2,1-2H3.
What are the key properties of methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate?
methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate has a molecular weight of 308.33 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[methyl(oxan-4-yl)amino]methyl]-2-nitrobenzoate is sourced from PubChem (CID 70846008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).