2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate

C9H9BF4N2O3 — CID 134908974

IUPAC2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate
SMILESCC[n+]1cc2cc([N+](=O)[O-])ccc2o1.F[B-](F)(F)F
InChIInChI=1S/C9H9N2O3.BF4/c1-2-10-6-7-5-8(11(12)13)3-4-9(7)14-10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
InChIKeyZAYNUMNEFGGLMQ-UHFFFAOYSA-N
MW279.99 g/mol
LogP2.95
Rot. Bonds2

About 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate

2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate (PubChem CID 134908974) has the molecular formula C9H9BF4N2O3 and a molecular weight of 279.99 g/mol. Its IUPAC name is 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate.

Molecular Properties

Compound Name2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate
PubChem CID134908974
Molecular FormulaC9H9BF4N2O3
Molecular Weight279.99 g/mol
Exact Mass280.06
IUPAC Name2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate
SMILESCC[n+]1cc2cc([N+](=O)[O-])ccc2o1.F[B-](F)(F)F
InChIInChI=1S/C9H9N2O3.BF4/c1-2-10-6-7-5-8(11(12)13)3-4-9(7)14-10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1
InChIKeyZAYNUMNEFGGLMQ-UHFFFAOYSA-N
XLogP2.95
TPSA60.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.99
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
2-ethylsulfanyl-6-nitro-1,3-benzoxazole
CID 122707413
1-methyl-2-[2-(2-methyl-5-nitrophenyl)ethyl]-4-nitrobenzene
CID 22217045
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
1-methyl-2-(3-methylbutyl)-4-nitrobenzene
CID 142247728
2-(1-ethylpyridin-1-ium-3-yl)-6-nitro-1,3-benzoxazole
CID 100817969
ethyl (2S)-5-(ethylamino)-2-[(6-nitro-2-oxochromene-3-carbonyl)amino]-5-oxopentanoate
CID 118281959
ethyl 3-(5-nitro-1-benzofuran-2-yl)prop-2-enoate
CID 54101415
3-ethyl-2-methyl-6-nitroquinoxaline
CID 142123651
5-nitro-1-benzofuran-2-carbohydrazide
CID 30772172
2-(4-ethylsulfanylphenyl)-5-nitro-1-benzofuran
CID 14593090
6-nitro-N-pentan-2-ylquinolin-2-amine
CID 43450883

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate?
The IUPAC name of 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate (CID 134908974) is 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate.
What is the SMILES notation for 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate?
The canonical SMILES for 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate is CC[n+]1cc2cc([N+](=O)[O-])ccc2o1.F[B-](F)(F)F.
What is the InChIKey of 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate?
The InChIKey is ZAYNUMNEFGGLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N2O3.BF4/c1-2-10-6-7-5-8(11(12)13)3-4-9(7)14-10;2-1(3,4)5/h3-6H,2H2,1H3;/q+1;-1.
What are the key properties of 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate?
2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate has a molecular weight of 279.99 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-nitro-1,2-benzoxazol-2-ium tetrafluoroborate is sourced from PubChem (CID 134908974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).