methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate

C9H8BrClN2O4 — CID 134180396

IUPACmethyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
SMILESCOC(=O)CNc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrClN2O4/c1-17-8(14)4-12-9-6(10)2-5(11)3-7(9)13(15)16/h2-3,12H,4H2,1H3
InChIKeyBKMCKPMDYNUZIA-UHFFFAOYSA-N
MW323.53 g/mol
LogP2.60
Rot. Bonds4

About methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate

methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate (PubChem CID 134180396) has the molecular formula C9H8BrClN2O4 and a molecular weight of 323.53 g/mol. Its IUPAC name is methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
PubChem CID134180396
Molecular FormulaC9H8BrClN2O4
Molecular Weight323.53 g/mol
Exact Mass321.94
IUPAC Namemethyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate
SMILESCOC(=O)CNc1c(Br)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrClN2O4/c1-17-8(14)4-12-9-6(10)2-5(11)3-7(9)13(15)16/h2-3,12H,4H2,1H3
InChIKeyBKMCKPMDYNUZIA-UHFFFAOYSA-N
XLogP2.60
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
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

2-bromo-4-chloro-N-ethyl-6-nitroaniline
CID 134174808
(2-bromo-4-chloro-6-nitrophenyl)thiourea
CID 169356003
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
methyl 2-(2-bromo-4-chloroanilino)acetate
CID 80978880
methyl 3-(2-bromo-4-chloro-6-nitrophenoxy)-2-methylpropanoate
CID 43538092
ethyl 2-(2-bromo-6-nitroanilino)acetate
CID 176550415
methyl 2-(3,5-dichloroanilino)acetate
CID 28576225
N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
CID 171606394
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520
methyl 2-(5-chloro-2-cyano-3-nitrophenyl)acetate
CID 171029961
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-methoxy-6-nitroaniline
CID 168579908
4-(2-bromo-4-chloro-6-nitrophenoxy)pentan-2-one
CID 64699173

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate?
The IUPAC name of methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate (CID 134180396) is methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate?
The canonical SMILES for methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate is COC(=O)CNc1c(Br)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate?
The InChIKey is BKMCKPMDYNUZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClN2O4/c1-17-8(14)4-12-9-6(10)2-5(11)3-7(9)13(15)16/h2-3,12H,4H2,1H3.
What are the key properties of methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate?
methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate has a molecular weight of 323.53 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4-chloro-6-nitroanilino)acetate is sourced from PubChem (CID 134180396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).