methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate

C10H9BrN2O5 — CID 122603655

IUPACmethyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O5/c1-18-9(14)5-12-10(15)7-4-6(11)2-3-8(7)13(16)17/h2-4H,5H2,1H3,(H,12,15)
InChIKeyMZQQSZUJVDBZOP-UHFFFAOYSA-N
MW317.10 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate

methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate (PubChem CID 122603655) has the molecular formula C10H9BrN2O5 and a molecular weight of 317.10 g/mol. Its IUPAC name is methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
PubChem CID122603655
Molecular FormulaC10H9BrN2O5
Molecular Weight317.10 g/mol
Exact Mass315.97
IUPAC Namemethyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate
SMILESCOC(=O)CNC(=O)c1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H9BrN2O5/c1-18-9(14)5-12-10(15)7-4-6(11)2-3-8(7)13(16)17/h2-4H,5H2,1H3,(H,12,15)
InChIKeyMZQQSZUJVDBZOP-UHFFFAOYSA-N
XLogP1.26
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 51.26
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

methyl 2-[(5-methylsulfanyl-2-nitrobenzoyl)amino]acetate
CID 27682547
methyl 2-[[5-(4-acetylpiperazin-1-yl)-2-nitrobenzoyl]amino]acetate
CID 122603565
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
tert-butyl 2-[(5-chloro-2-nitrobenzoyl)amino]acetate
CID 142847428
methyl 2-[(4-methyl-3-nitrobenzoyl)amino]acetate
CID 3422808
methyl 2-(5-bromo-N-methyl-2-nitroanilino)acetate
CID 65343237
ethane;methyl 3-(4-bromo-2-nitroanilino)propanoate
CID 142039549
N-(2-bromoprop-2-enyl)-5-hydroxy-2-nitrobenzamide
CID 107076548
N-[(5-bromo-2-fluorophenyl)methyl]-5-methylsulfanyl-2-nitrobenzamide
CID 55595272
ethyl 2-[(5-bromo-2-methylbenzoyl)amino]acetate
CID 65307374
phosphanyl 2-[(2-nitrobenzoyl)amino]acetate
CID 59519000
tert-butyl 4-[4-amino-3-[(2-methoxy-2-oxoethyl)carbamoyl]phenyl]-1,4-diazepane-1-carboxylate;tert-butyl 4-[3-[(2-methoxy-2-oxoethyl)carbamoyl]-4-nitrophenyl]-1,4-diazepane-1-carboxylate
CID 162010902

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate?
The IUPAC name of methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate (CID 122603655) is methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate?
The canonical SMILES for methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate is COC(=O)CNC(=O)c1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate?
The InChIKey is MZQQSZUJVDBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O5/c1-18-9(14)5-12-10(15)7-4-6(11)2-3-8(7)13(16)17/h2-4H,5H2,1H3,(H,12,15).
What are the key properties of methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate?
methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate has a molecular weight of 317.10 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromo-2-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 122603655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).