2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13BrN2O5 — CID 62817082

IUPAC2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-12(2,11(17)18)14(3)10(16)8-6-7(15(19)20)4-5-9(8)13/h4-6H,1-3H3,(H,17,18)
InChIKeyHLLDAGAXCNVYMG-UHFFFAOYSA-N
MW345.15 g/mol
LogP2.29
Rot. Bonds4

About 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid

2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 62817082) has the molecular formula C12H13BrN2O5 and a molecular weight of 345.15 g/mol. Its IUPAC name is 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID62817082
Molecular FormulaC12H13BrN2O5
Molecular Weight345.15 g/mol
Exact Mass344.00
IUPAC Name2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C(=O)O
InChIInChI=1S/C12H13BrN2O5/c1-12(2,11(17)18)14(3)10(16)8-6-7(15(19)20)4-5-9(8)13/h4-6H,1-3H3,(H,17,18)
InChIKeyHLLDAGAXCNVYMG-UHFFFAOYSA-N
XLogP2.29
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 52.29
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'}

Analyze 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-methyl-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 62722480
2-(2-bromo-N-ethyl-4-nitroanilino)-2-methylpropanoic acid
CID 55123358
2-bromo-N-methyl-N-(1-methylsulfanylpropan-2-yl)-5-nitrobenzamide
CID 112692035
2-bromo-N-(2,4-difluorophenyl)-N-methyl-5-nitrobenzamide
CID 140859837
2-bromo-N-methyl-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 79046945
3-[(2-bromo-5-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 64671855
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
(2-bromo-5-nitrobenzoyl)phosphonic acid
CID 19604558
2-bromo-N-methyl-5-nitro-N-(oxan-4-ylmethyl)benzamide
CID 63712474
2-(2-fluoro-N-methyl-4-nitroanilino)-2-methylpropanoic acid
CID 62819258
2-bromo-N-(2,3-dihydroxypropyl)-5-nitrobenzamide
CID 66177095

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid (CID 62817082) is 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1cc([N+](=O)[O-])ccc1Br)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is HLLDAGAXCNVYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O5/c1-12(2,11(17)18)14(3)10(16)8-6-7(15(19)20)4-5-9(8)13/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 345.15 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-nitrobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 62817082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).