methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate

C11H14N2O4 — CID 134129743

IUPACmethyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-12(2)9-4-5-10(13(15)16)8(6-9)7-11(14)17-3/h4-6H,7H2,1-3H3
InChIKeyCCDGZYHFLOMVAJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.38
Rot. Bonds4

About methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate

methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate (PubChem CID 134129743) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
PubChem CID134129743
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Namemethyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate
SMILESCOC(=O)Cc1cc(N(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H14N2O4/c1-12(2)9-4-5-10(13(15)16)8(6-9)7-11(14)17-3/h4-6H,7H2,1-3H3
InChIKeyCCDGZYHFLOMVAJ-UHFFFAOYSA-N
XLogP1.38
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(2-nitrophenyl)acetate
CID 520464
methyl 2-[5-(1-ethylcyclopropyl)oxy-2-nitrophenyl]acetate
CID 177186106
methyl 2-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-nitrophenyl]acetate
CID 19698358
methyl 2-(2-amino-3-methyl-4-nitrophenyl)acetate
CID 171030711
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
methyl 2-[2-(bromomethyl)-4-methyl-5-nitrophenyl]acetate
CID 171019819
methyl 2-(2-methoxy-5-nitro-4-pyridinyl)acetate
CID 11333606
methyl 2-(4-hydroxy-3,5-dinitrophenyl)acetate
CID 22938302
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
methyl 2-(2-chloro-3-nitrophenyl)acetate
CID 141051906
methyl 2-[2-(bromomethyl)-4-methoxy-5-nitrophenyl]acetate
CID 171018954
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate?
The IUPAC name of methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate (CID 134129743) is methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate.
What is the SMILES notation for methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate?
The canonical SMILES for methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate is COC(=O)Cc1cc(N(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate?
The InChIKey is CCDGZYHFLOMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-12(2)9-4-5-10(13(15)16)8(6-9)7-11(14)17-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate?
methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate has a molecular weight of 238.24 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(dimethylamino)-2-nitrophenyl]acetate is sourced from PubChem (CID 134129743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).