fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid

C13H11FN4O5 — CID 87369559

IUPACfluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid
SMILESCNc1nccc(Oc2ccc(N(F)C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11FN4O5/c1-15-12-11(18(21)22)10(6-7-16-12)23-9-4-2-8(3-5-9)17(14)13(19)20/h2-7H,1H3,(H,15,16)(H,19,20)
InChIKeyJSFIZCHGBGBNQK-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.19
Rot. Bonds5

About fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid

fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid (PubChem CID 87369559) has the molecular formula C13H11FN4O5 and a molecular weight of 322.25 g/mol. Its IUPAC name is fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid.

Molecular Properties

Compound Namefluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid
PubChem CID87369559
Molecular FormulaC13H11FN4O5
Molecular Weight322.25 g/mol
Exact Mass322.07
IUPAC Namefluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid
SMILESCNc1nccc(Oc2ccc(N(F)C(=O)O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C13H11FN4O5/c1-15-12-11(18(21)22)10(6-7-16-12)23-9-4-2-8(3-5-9)17(14)13(19)20/h2-7H,1H3,(H,15,16)(H,19,20)
InChIKeyJSFIZCHGBGBNQK-UHFFFAOYSA-N
XLogP3.19
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)-3-nitropyridin-2-amine;ethane
CID 91101107
9H-fluoren-9-yl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]phenyl]-N-methylcarbamate
CID 141307800
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 80817532
tert-butyl N-[4-[(2-amino-3-nitro-4-pyridinyl)oxy]-2-(trifluoromethyl)phenyl]carbamate
CID 155586353
[4-[(3-nitro-2-piperidin-1-yl-4-pyridinyl)oxy]phenyl]-phenylmethanone
CID 141107654
N-[(2R,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
CID 124881918
N-[(2S,4R)-4-hydroxy-2-methylpentyl]-2-(methylamino)-3-nitropyridine-4-carboxamide
CID 124881906
tert-butyl N-methylcarbamate;4-chloro-3-nitropyridin-2-amine;ethane;methanamine;bis(3-nitro-4-phenoxypyridin-2-amine);phenol;4-phenoxypyridine-2,3-diamine
CID 159975113
4-(3-methyl-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 61037967
3-[(2-amino-3-nitro-4-pyridinyl)oxy]benzamide
CID 59588847
4-(3-fluorophenoxy)-3-nitropyridin-2-amine
CID 141144009

Frequently Asked Questions

What is the IUPAC name of fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid?
The IUPAC name of fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid (CID 87369559) is fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid.
What is the SMILES notation for fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid?
The canonical SMILES for fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid is CNc1nccc(Oc2ccc(N(F)C(=O)O)cc2)c1[N+](=O)[O-].
What is the InChIKey of fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid?
The InChIKey is JSFIZCHGBGBNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4O5/c1-15-12-11(18(21)22)10(6-7-16-12)23-9-4-2-8(3-5-9)17(14)13(19)20/h2-7H,1H3,(H,15,16)(H,19,20).
What are the key properties of fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid?
fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid has a molecular weight of 322.25 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[4-[[2-(methylamino)-3-nitro-4-pyridinyl]oxy]phenyl]carbamic acid is sourced from PubChem (CID 87369559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).