2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol

C9H10BrFN2O4 — CID 71996045

IUPAC2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol
SMILESO=[N+]([O-])c1cc(F)c(NC(CO)CO)c(Br)c1
InChIInChI=1S/C9H10BrFN2O4/c10-7-1-6(13(16)17)2-8(11)9(7)12-5(3-14)4-15/h1-2,5,12,14-15H,3-4H2
InChIKeyPYUZUUMANWMEDM-UHFFFAOYSA-N
MW309.09 g/mol
LogP1.26
Rot. Bonds5

About 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol

2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol (PubChem CID 71996045) has the molecular formula C9H10BrFN2O4 and a molecular weight of 309.09 g/mol. Its IUPAC name is 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol
PubChem CID71996045
Molecular FormulaC9H10BrFN2O4
Molecular Weight309.09 g/mol
Exact Mass307.98
IUPAC Name2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol
SMILESO=[N+]([O-])c1cc(F)c(NC(CO)CO)c(Br)c1
InChIInChI=1S/C9H10BrFN2O4/c10-7-1-6(13(16)17)2-8(11)9(7)12-5(3-14)4-15/h1-2,5,12,14-15H,3-4H2
InChIKeyPYUZUUMANWMEDM-UHFFFAOYSA-N
XLogP1.26
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 51.26
H-Bond Donors ≤ 53
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

1,2-dibromo-3-fluoro-5-nitrobenzene
CID 118841496
2,6-difluoro-4-nitro-N-octan-4-ylaniline
CID 106026448
2-[(3-bromo-5-nitro-2-pyridinyl)amino]butan-1-ol
CID 79535054
5-(2,6-difluoro-4-nitroanilino)-2-methylpentan-1-ol
CID 103858438
2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)-4-nitroaniline
CID 103828624
2,6-dibromo-N-methyl-4-nitroaniline
CID 67155784
N-(1,3-dihydroxypropan-2-yl)-2-fluoro-5-nitrobenzenesulfonamide
CID 65314454
2-(2,6-difluoro-4-nitroanilino)ethanesulfonamide
CID 103828460
2-(2,6-difluoro-4-nitroanilino)-N-ethylpropanamide
CID 103828384
2-bromo-N,N,6-trifluoro-4-nitroaniline
CID 88812317
(2S)-2-(2,6-difluoro-4-nitroanilino)-3-methylbutanoic acid
CID 120964334
2-bromo-N-[3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propyl]-6-fluoro-4-nitroaniline
CID 95781581

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol?
The IUPAC name of 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol (CID 71996045) is 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol.
What is the SMILES notation for 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol?
The canonical SMILES for 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol is O=[N+]([O-])c1cc(F)c(NC(CO)CO)c(Br)c1.
What is the InChIKey of 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol?
The InChIKey is PYUZUUMANWMEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFN2O4/c10-7-1-6(13(16)17)2-8(11)9(7)12-5(3-14)4-15/h1-2,5,12,14-15H,3-4H2.
What are the key properties of 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol?
2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol has a molecular weight of 309.09 g/mol, XLogP of 1.26, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-6-fluoro-4-nitroanilino)propane-1,3-diol is sourced from PubChem (CID 71996045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).