2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid

C13H15FN2O6 — CID 67836353

IUPAC2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O6/c1-13(2,3)22-12(19)15(7-10(17)18)11-8(14)5-4-6-9(11)16(20)21/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyZCDULSDCROGNJE-UHFFFAOYSA-N
MW314.27 g/mol
LogP2.56
Rot. Bonds4

About 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid

2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid (PubChem CID 67836353) has the molecular formula C13H15FN2O6 and a molecular weight of 314.27 g/mol. Its IUPAC name is 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
PubChem CID67836353
Molecular FormulaC13H15FN2O6
Molecular Weight314.27 g/mol
Exact Mass314.09
IUPAC Name2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
SMILESCC(C)(C)OC(=O)N(CC(=O)O)c1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15FN2O6/c1-13(2,3)22-12(19)15(7-10(17)18)11-8(14)5-4-6-9(11)16(20)21/h4-6H,7H2,1-3H3,(H,17,18)
InChIKeyZCDULSDCROGNJE-UHFFFAOYSA-N
XLogP2.56
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 52.56
H-Bond Donors ≤ 51
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

tert-butyl N-(2-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171544361
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-ethylcarbamate
CID 134413306
2-[4-bromo-2-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid
CID 139533317
tert-butyl N-(2,6-difluoro-3-nitrophenyl)-N-(2-fluoroethyl)carbamate
CID 134413311
tert-butyl N-(3-fluoro-2-nitrophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 137333153
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-[(2-hydroxy-3-nitrophenyl)methyl]-N-methylcarbamate
CID 169243724
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
tert-butyl N-(2-bromo-3-fluoro-6-nitrophenyl)-N-methylcarbamate
CID 171554867
tert-butyl N-ethyl-N-[1-(2-fluoro-6-nitrophenyl)piperidin-3-yl]carbamate
CID 70650845
N,2-difluoro-N-methyl-6-nitroaniline
CID 174676085
tert-butyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 171061967

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
The IUPAC name of 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid (CID 67836353) is 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid.
What is the SMILES notation for 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
The canonical SMILES for 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid is CC(C)(C)OC(=O)N(CC(=O)O)c1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
The InChIKey is ZCDULSDCROGNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O6/c1-13(2,3)22-12(19)15(7-10(17)18)11-8(14)5-4-6-9(11)16(20)21/h4-6H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid?
2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid has a molecular weight of 314.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-N-[(2-methylpropan-2-yl)oxycarbonyl]-6-nitroanilino]acetic acid is sourced from PubChem (CID 67836353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).