methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate

C14H18N2O5 — CID 115538665

IUPACmethyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2cccc([N+](=O)[O-])c2C)CCO1
InChIInChI=1S/C14H18N2O5/c1-10-12(4-3-5-13(10)16(18)19)15-6-7-21-11(9-15)8-14(17)20-2/h3-5,11H,6-9H2,1-2H3
InChIKeyGISDAACNTVMRPQ-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.67
Rot. Bonds4

About methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate

methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate (PubChem CID 115538665) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
PubChem CID115538665
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate
SMILESCOC(=O)CC1CN(c2cccc([N+](=O)[O-])c2C)CCO1
InChIInChI=1S/C14H18N2O5/c1-10-12(4-3-5-13(10)16(18)19)15-6-7-21-11(9-15)8-14(17)20-2/h3-5,11H,6-9H2,1-2H3
InChIKeyGISDAACNTVMRPQ-UHFFFAOYSA-N
XLogP1.67
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.67
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate (CID 115538665) is methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate is COC(=O)CC1CN(c2cccc([N+](=O)[O-])c2C)CCO1.
What is the InChIKey of methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate?
The InChIKey is GISDAACNTVMRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-10-12(4-3-5-13(10)16(18)19)15-6-7-21-11(9-15)8-14(17)20-2/h3-5,11H,6-9H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate?
methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate has a molecular weight of 294.31 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methyl-3-nitrophenyl)morpholin-2-yl]acetate is sourced from PubChem (CID 115538665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).