2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid

C10H9BrN2O5 — CID 43239793

IUPAC2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9BrN2O5/c1-12(5-9(14)15)10(16)6-2-3-7(11)8(4-6)13(17)18/h2-4H,5H2,1H3,(H,14,15)
InChIKeyIVHYPPKUGOTXMV-UHFFFAOYSA-N
MW317.10 g/mol
LogP1.51
Rot. Bonds4

About 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid

2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid (PubChem CID 43239793) has the molecular formula C10H9BrN2O5 and a molecular weight of 317.10 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
PubChem CID43239793
Molecular FormulaC10H9BrN2O5
Molecular Weight317.10 g/mol
Exact Mass315.97
IUPAC Name2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9BrN2O5/c1-12(5-9(14)15)10(16)6-2-3-7(11)8(4-6)13(17)18/h2-4H,5H2,1H3,(H,14,15)
InChIKeyIVHYPPKUGOTXMV-UHFFFAOYSA-N
XLogP1.51
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.10
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-bromo-N-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 115968403
2-[methyl-(4-methylsulfanyl-3-nitrobenzoyl)amino]acetic acid
CID 43239789
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
4-bromo-N-methyl-3-nitro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 63207696
2-[(3-methoxy-4-nitrobenzoyl)-methylamino]acetic acid
CID 115729869
1-(4-bromo-3-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896011
2-[(4-bromo-3-nitrobenzoyl)-prop-2-ynylamino]acetic acid
CID 79273777
4-bromo-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzamide
CID 81058314
4-bromo-N-methyl-3-nitro-N-pentan-2-ylbenzamide
CID 43430284
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
4-bromo-N,N-dibutyl-3-nitrobenzamide
CID 43244140
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid (CID 43239793) is 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid is CN(CC(=O)O)C(=O)c1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid?
The InChIKey is IVHYPPKUGOTXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN2O5/c1-12(5-9(14)15)10(16)6-2-3-7(11)8(4-6)13(17)18/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid?
2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid has a molecular weight of 317.10 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrobenzoyl)-methylamino]acetic acid is sourced from PubChem (CID 43239793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).