methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate

C10H11BrN2O4 — CID 65343237

IUPACmethyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
SMILESCOC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-12(6-10(14)17-2)9-5-7(11)3-4-8(9)13(15)16/h3-5H,6H2,1-2H3
InChIKeyZRDSRMYDADGYJZ-UHFFFAOYSA-N
MW303.11 g/mol
LogP1.97
Rot. Bonds4

About methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate

methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate (PubChem CID 65343237) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
PubChem CID65343237
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Namemethyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
SMILESCOC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-12(6-10(14)17-2)9-5-7(11)3-4-8(9)13(15)16/h3-5H,6H2,1-2H3
InChIKeyZRDSRMYDADGYJZ-UHFFFAOYSA-N
XLogP1.97
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 51.97
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

(2R)-3-(5-bromo-N-methyl-2-nitroanilino)-N,2-dimethylpropanamide
CID 97231120
methyl 2-[(4-bromo-2-nitrophenyl)methyl-methylamino]acetate
CID 114382467
5-bromo-N-(2-chloroethyl)-N-methyl-2-nitroaniline
CID 90077972
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
methyl 2-(2-fluoro-5-methoxy-N-methyl-4-nitroanilino)acetate
CID 107260625
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfinamide
CID 142334328
N'-(5-bromo-2-nitrophenyl)-N',2,2-trimethylpropane-1,3-diamine
CID 79660873
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
CID 122603655
2-(4-bromo-N-methyl-2-nitroanilino)-1-pyrrolidin-1-ylethanone
CID 47014309
N-(4-bromo-2-methylphenyl)-2-(5-cyano-N-methyl-2-nitroanilino)acetamide
CID 133478185

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate?
The IUPAC name of methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate (CID 65343237) is methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate?
The canonical SMILES for methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate is COC(=O)CN(C)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate?
The InChIKey is ZRDSRMYDADGYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-12(6-10(14)17-2)9-5-7(11)3-4-8(9)13(15)16/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate?
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate has a molecular weight of 303.11 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate is sourced from PubChem (CID 65343237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).