methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate

C12H14N2O5 — CID 43409751

IUPACmethyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-8-5-4-6-9(11(8)14(17)18)12(16)13(2)7-10(15)19-3/h4-6H,7H2,1-3H3
InChIKeyLZNBCMITCUDOAQ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.15
Rot. Bonds4

About methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate

methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate (PubChem CID 43409751) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
PubChem CID43409751
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Namemethyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CN(C)C(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-8-5-4-6-9(11(8)14(17)18)12(16)13(2)7-10(15)19-3/h4-6H,7H2,1-3H3
InChIKeyLZNBCMITCUDOAQ-UHFFFAOYSA-N
XLogP1.15
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-(3-aminopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 81482524
N-(2-bromo-3-methoxypropyl)-N,3-dimethyl-2-nitrobenzamide
CID 80671007
N-(3-bromopropyl)-N,3-dimethyl-2-nitrobenzamide
CID 106441083
N,N-diethyl-3-methyl-2-nitrobenzamide
CID 2186690
N,3-dimethyl-2-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454588
N-[(6-methoxynaphthalen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 18116967
2-[ethyl-(3-methyl-2-nitrobenzoyl)amino]acetic acid
CID 54901306
N-[(1S)-1-(2-methoxyphenyl)ethyl]-N,3-dimethyl-2-nitrobenzamide
CID 32629259
methyl 6-[(3-methyl-2-nitrobenzoyl)amino]hexanoate
CID 31097835
N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethyl-2-nitrobenzamide
CID 55780843
methyl 2-[(2-methoxy-6-nitrobenzoyl)-methylamino]acetate
CID 81414362
methyl 2-[(2-fluoro-5-nitrobenzoyl)-methylamino]acetate
CID 43377543

Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate?
The IUPAC name of methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate (CID 43409751) is methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate is COC(=O)CN(C)C(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate?
The InChIKey is LZNBCMITCUDOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c1-8-5-4-6-9(11(8)14(17)18)12(16)13(2)7-10(15)19-3/h4-6H,7H2,1-3H3.
What are the key properties of methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate?
methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate has a molecular weight of 266.25 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-(3-methyl-2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 43409751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).