2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid

C13H14BrFN2O5 — CID 119193388

IUPAC2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cc(F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H14BrFN2O5/c1-7(2)5-16(6-11(18)19)13(20)9-3-8(15)4-10(12(9)14)17(21)22/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyCFEAWCCKEMRHKF-UHFFFAOYSA-N
MW377.17 g/mol
LogP2.68
Rot. Bonds6

About 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid

2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid (PubChem CID 119193388) has the molecular formula C13H14BrFN2O5 and a molecular weight of 377.17 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
PubChem CID119193388
Molecular FormulaC13H14BrFN2O5
Molecular Weight377.17 g/mol
Exact Mass376.01
IUPAC Name2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cc(F)cc([N+](=O)[O-])c1Br
InChIInChI=1S/C13H14BrFN2O5/c1-7(2)5-16(6-11(18)19)13(20)9-3-8(15)4-10(12(9)14)17(21)22/h3-4,7H,5-6H2,1-2H3,(H,18,19)
InChIKeyCFEAWCCKEMRHKF-UHFFFAOYSA-N
XLogP2.68
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.17
LogP ≤ 52.68
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

2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-butan-2-ylamino]acetic acid
CID 119954784
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-methylamino]propanoic acid
CID 119209558
2-[(4-chloro-2-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 63071854
2-[(2,4-difluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 62034804
(2S)-2-[(2-bromo-5-fluoro-3-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 119360700
N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)-2-nitrobenzamide
CID 61050993
2-[(4-amino-2-fluorobenzoyl)-(2-methylpropyl)amino]acetic acid
CID 103869280
2-[3,5-difluoro-N-(2-methylpropyl)-2-nitroanilino]acetic acid
CID 115507446
N-ethyl-3-fluoro-N-(2-methylpropyl)-4-nitrobenzamide
CID 62680393
2-[(3-fluoro-4-nitrobenzoyl)-propan-2-ylamino]acetic acid
CID 62682509
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
CID 61012887
2-[(7-fluoro-2-methylquinoline-3-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119192837

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid (CID 119193388) is 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1cc(F)cc([N+](=O)[O-])c1Br.
What is the InChIKey of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
The InChIKey is CFEAWCCKEMRHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O5/c1-7(2)5-16(6-11(18)19)13(20)9-3-8(15)4-10(12(9)14)17(21)22/h3-4,7H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid?
2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid has a molecular weight of 377.17 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluoro-3-nitrobenzoyl)-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).