3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate

C14H13N3O6-2 — CID 21269305

IUPAC3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate
SMILESCC1CC(n2cncc2C(=O)[O-])c2ccccc2O1.O=[N+]([O-])[O-]
InChIInChI=1S/C14H14N2O3.NO3/c1-9-6-11(10-4-2-3-5-13(10)19-9)16-8-15-7-12(16)14(17)18;2-1(3)4/h2-5,7-9,11H,6H2,1H3,(H,17,18);/q;-1/p-1
InChIKeyMYHPEVSYRCCNQF-UHFFFAOYSA-M
MW319.27 g/mol
LogP0.77
Rot. Bonds2

About 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate

3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate (PubChem CID 21269305) has the molecular formula C14H13N3O6-2 and a molecular weight of 319.27 g/mol. Its IUPAC name is 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate.

Molecular Properties

Compound Name3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate
PubChem CID21269305
Molecular FormulaC14H13N3O6-2
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate
SMILESCC1CC(n2cncc2C(=O)[O-])c2ccccc2O1.O=[N+]([O-])[O-]
InChIInChI=1S/C14H14N2O3.NO3/c1-9-6-11(10-4-2-3-5-13(10)19-9)16-8-15-7-12(16)14(17)18;2-1(3)4/h2-5,7-9,11H,6H2,1H3,(H,17,18);/q;-1/p-1
InChIKeyMYHPEVSYRCCNQF-UHFFFAOYSA-M
XLogP0.77
TPSA133.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

3-[(2S,4S)-6-fluoro-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
CID 70411284
2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
CID 70378668
2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid
CID 70378669
propan-2-yl 3-[(3S)-2,3-dihydro-1-benzofuran-3-yl]imidazole-4-carboxylate
CID 67546889
2-methyl-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 122360387
2-[(2R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]acetic acid
CID 57035759
3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid
CID 129410334
(1R)-1-[3-(3,4-dihydro-2H-chromen-4-yl)imidazol-4-yl]ethanamine
CID 104942975
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-methyl-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10733061
methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate
CID 21292419
(2R,4R)-2-methyl-4-(sulfamoylamino)-3,4-dihydro-2H-chromene
CID 165409978
[(2R,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]methanesulfonamide
CID 165409949

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate?
The IUPAC name of 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate (CID 21269305) is 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate.
What is the SMILES notation for 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate?
The canonical SMILES for 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate is CC1CC(n2cncc2C(=O)[O-])c2ccccc2O1.O=[N+]([O-])[O-].
What is the InChIKey of 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate?
The InChIKey is MYHPEVSYRCCNQF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14N2O3.NO3/c1-9-6-11(10-4-2-3-5-13(10)19-9)16-8-15-7-12(16)14(17)18;2-1(3)4/h2-5,7-9,11H,6H2,1H3,(H,17,18);/q;-1/p-1.
What are the key properties of 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate?
3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate has a molecular weight of 319.27 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,4-dihydro-2H-chromen-4-yl)imidazole-4-carboxylate nitrate is sourced from PubChem (CID 21269305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).