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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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).