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

C15H17N3O6 — CID 70378668

IUPAC2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
SMILESCc1ncc(C(=O)O)n1[C@@H]1C[C@H](C)Oc2ccccc21.O=[N+]([O-])O
InChIInChI=1S/C15H16N2O3.HNO3/c1-9-7-12(11-5-3-4-6-14(11)20-9)17-10(2)16-8-13(17)15(18)19;2-1(3)4/h3-6,8-9,12H,7H2,1-2H3,(H,18,19);(H,2,3,4)/t9-,12+;/m0./s1
InChIKeyNDHSNTBXTKTFDT-PKKHVXKMSA-N
MW335.32 g/mol
LogP2.30
Rot. Bonds2

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

2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid (PubChem CID 70378668) has the molecular formula C15H17N3O6 and a molecular weight of 335.32 g/mol. Its IUPAC name is 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid.

Molecular Properties

Compound Name2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
PubChem CID70378668
Molecular FormulaC15H17N3O6
Molecular Weight335.32 g/mol
Exact Mass335.11
IUPAC Name2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid
SMILESCc1ncc(C(=O)O)n1[C@@H]1C[C@H](C)Oc2ccccc21.O=[N+]([O-])O
InChIInChI=1S/C15H16N2O3.HNO3/c1-9-7-12(11-5-3-4-6-14(11)20-9)17-10(2)16-8-13(17)15(18)19;2-1(3)4/h3-6,8-9,12H,7H2,1-2H3,(H,18,19);(H,2,3,4)/t9-,12+;/m0./s1
InChIKeyNDHSNTBXTKTFDT-PKKHVXKMSA-N
XLogP2.30
TPSA127.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.30
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 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
The IUPAC name of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid (CID 70378668) is 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid.
What is the SMILES notation for 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
The canonical SMILES for 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid is Cc1ncc(C(=O)O)n1[C@@H]1C[C@H](C)Oc2ccccc21.O=[N+]([O-])O.
What is the InChIKey of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
The InChIKey is NDHSNTBXTKTFDT-PKKHVXKMSA-N. The full InChI is InChI=1S/C15H16N2O3.HNO3/c1-9-7-12(11-5-3-4-6-14(11)20-9)17-10(2)16-8-13(17)15(18)19;2-1(3)4/h3-6,8-9,12H,7H2,1-2H3,(H,18,19);(H,2,3,4)/t9-,12+;/m0./s1.
What are the key properties of 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid?
2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid has a molecular weight of 335.32 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(2S,4R)-2-methyl-3,4-dihydro-2H-chromen-4-yl]imidazole-4-carboxylic acid;nitric acid is sourced from PubChem (CID 70378668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).