2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid

C13H17BrN2O4 — CID 115430104

IUPAC2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-3-13(4-2,12(17)18)8-15-10-7-9(14)5-6-11(10)16(19)20/h5-7,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyBMMPVTYCQIFNJG-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.66
Rot. Bonds7

About 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid

2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid (PubChem CID 115430104) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
PubChem CID115430104
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-3-13(4-2,12(17)18)8-15-10-7-9(14)5-6-11(10)16(19)20/h5-7,15H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyBMMPVTYCQIFNJG-UHFFFAOYSA-N
XLogP3.66
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.66
H-Bond Donors ≤ 52
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

1-(5-bromo-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 133388787
2-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 115430155
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
3-(5-bromo-2-nitroanilino)-N-tert-butylpropanamide
CID 115714898
N-[1-(5-bromo-2-nitroanilino)-2-methylpropan-2-yl]methanesulfonamide
CID 65343659
2-[(2-chloro-4-nitroanilino)methyl]-2-ethylbutanoic acid
CID 115430067
1-(5-bromo-2-nitroanilino)-3-methylpentan-2-ol
CID 133388869
2-ethyl-2-[[(6-methyl-5-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 115430143
tert-butyl N-[2-(5-bromo-2-nitroanilino)ethyl]carbamate
CID 66838392
2-[[(3-bromo-5-nitro-4-pyridinyl)amino]methyl]-2-ethylbutanoic acid
CID 103519009
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
5-(5-bromo-2-nitroanilino)-2-methylpentanoic acid
CID 104683151

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid (CID 115430104) is 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1cc(Br)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid?
The InChIKey is BMMPVTYCQIFNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-3-13(4-2,12(17)18)8-15-10-7-9(14)5-6-11(10)16(19)20/h5-7,15H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid?
2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid has a molecular weight of 345.19 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-nitroanilino)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).