3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid

C14H14FN3O6 — CID 70411284

IUPAC3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
SMILESC[C@H]1C[C@H](n2cncc2C(=O)O)c2cc(F)ccc2O1.O=[N+]([O-])O
InChIInChI=1S/C14H13FN2O3.HNO3/c1-8-4-11(17-7-16-6-12(17)14(18)19)10-5-9(15)2-3-13(10)20-8;2-1(3)4/h2-3,5-8,11H,4H2,1H3,(H,18,19);(H,2,3,4)/t8-,11-;/m0./s1
InChIKeySFCOAHMQXBQXQN-RWHJDYSMSA-N
MW339.28 g/mol
LogP2.13
Rot. Bonds2

About 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid

3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid (PubChem CID 70411284) has the molecular formula C14H14FN3O6 and a molecular weight of 339.28 g/mol. Its IUPAC name is 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid.

Molecular Properties

Compound Name3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
PubChem CID70411284
Molecular FormulaC14H14FN3O6
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
SMILESC[C@H]1C[C@H](n2cncc2C(=O)O)c2cc(F)ccc2O1.O=[N+]([O-])O
InChIInChI=1S/C14H13FN2O3.HNO3/c1-8-4-11(17-7-16-6-12(17)14(18)19)10-5-9(15)2-3-13(10)20-8;2-1(3)4/h2-3,5-8,11H,4H2,1H3,(H,18,19);(H,2,3,4)/t8-,11-;/m0./s1
InChIKeySFCOAHMQXBQXQN-RWHJDYSMSA-N
XLogP2.13
TPSA127.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
The IUPAC name of 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid (CID 70411284) is 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid.
What is the SMILES notation for 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
The canonical SMILES for 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid is C[C@H]1C[C@H](n2cncc2C(=O)O)c2cc(F)ccc2O1.O=[N+]([O-])O.
What is the InChIKey of 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
The InChIKey is SFCOAHMQXBQXQN-RWHJDYSMSA-N. The full InChI is InChI=1S/C14H13FN2O3.HNO3/c1-8-4-11(17-7-16-6-12(17)14(18)19)10-5-9(15)2-3-13(10)20-8;2-1(3)4/h2-3,5-8,11H,4H2,1H3,(H,18,19);(H,2,3,4)/t8-,11-;/m0./s1.
What are the key properties of 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid has a molecular weight of 339.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid is sourced from PubChem (CID 70411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).