2-amino-5-fluoro-3-nitrobenzoic acid;ethane

C11H17FN2O4 — CID 144759902

IUPAC2-amino-5-fluoro-3-nitrobenzoic acid;ethane
SMILESCC.CC.Nc1c(C(=O)O)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O4.2C2H6/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14;2*1-2/h1-2H,9H2,(H,11,12);2*1-2H3
InChIKeyQJHYPFPYZRVAPM-UHFFFAOYSA-N
MW260.26 g/mol
LogP3.07
Rot. Bonds2

About 2-amino-5-fluoro-3-nitrobenzoic acid;ethane

2-amino-5-fluoro-3-nitrobenzoic acid;ethane (PubChem CID 144759902) has the molecular formula C11H17FN2O4 and a molecular weight of 260.26 g/mol. Its IUPAC name is 2-amino-5-fluoro-3-nitrobenzoic acid;ethane.

Molecular Properties

Compound Name2-amino-5-fluoro-3-nitrobenzoic acid;ethane
PubChem CID144759902
Molecular FormulaC11H17FN2O4
Molecular Weight260.26 g/mol
Exact Mass260.12
IUPAC Name2-amino-5-fluoro-3-nitrobenzoic acid;ethane
SMILESCC.CC.Nc1c(C(=O)O)cc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C7H5FN2O4.2C2H6/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14;2*1-2/h1-2H,9H2,(H,11,12);2*1-2H3
InChIKeyQJHYPFPYZRVAPM-UHFFFAOYSA-N
XLogP3.07
TPSA106.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2-amino-5-fluoro-N',N'-dimethyl-3-nitrobenzohydrazide
CID 107123296
2-amino-N-(1-amino-2-methyl-1-oxopropan-2-yl)-5-fluoro-3-nitrobenzamide
CID 107123097
2-amino-5-fluoro-N-(3-methylcyclobutyl)-3-nitrobenzamide
CID 103720356
(2-amino-5-fluoro-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119402010
2-amino-5-fluoro-N-(2-hydroxyethyl)-3-nitro-N-propan-2-ylbenzamide
CID 103829178
2-amino-N-(2,2-dimethylbutyl)-5-fluoro-3-nitrobenzamide
CID 106548251
2-amino-5-fluoro-N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829397
2-amino-5-fluoro-N-(5-hydroxypentyl)-N-methyl-3-nitrobenzamide
CID 107201138
2-amino-5-fluoro-3-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 103709597
4-(2-amino-5-fluoro-3-nitrobenzoyl)-1,1-dioxo-1,4-thiazinane-2-carboxylic acid
CID 122126307
4-(2-amino-5-fluoro-3-nitrobenzoyl)-3-methylpiperazin-2-one
CID 107123162

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-fluoro-3-nitrobenzoic acid;ethane?
The IUPAC name of 2-amino-5-fluoro-3-nitrobenzoic acid;ethane (CID 144759902) is 2-amino-5-fluoro-3-nitrobenzoic acid;ethane.
What is the SMILES notation for 2-amino-5-fluoro-3-nitrobenzoic acid;ethane?
The canonical SMILES for 2-amino-5-fluoro-3-nitrobenzoic acid;ethane is CC.CC.Nc1c(C(=O)O)cc(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-amino-5-fluoro-3-nitrobenzoic acid;ethane?
The InChIKey is QJHYPFPYZRVAPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FN2O4.2C2H6/c8-3-1-4(7(11)12)6(9)5(2-3)10(13)14;2*1-2/h1-2H,9H2,(H,11,12);2*1-2H3.
What are the key properties of 2-amino-5-fluoro-3-nitrobenzoic acid;ethane?
2-amino-5-fluoro-3-nitrobenzoic acid;ethane has a molecular weight of 260.26 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-fluoro-3-nitrobenzoic acid;ethane is sourced from PubChem (CID 144759902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).