methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate

C18H22N3O5- — CID 21292419

IUPACmethyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate
SMILESCOC(=O)c1cncn1Cc1ccccc1C1CCCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C18H22N2O2.NO3/c1-22-18(21)17-11-19-13-20(17)12-15-9-5-6-10-16(15)14-7-3-2-4-8-14;2-1(3)4/h5-6,9-11,13-14H,2-4,7-8,12H2,1H3;/q;-1
InChIKeyJFDHJTWPLNTQLG-UHFFFAOYSA-N
MW360.39 g/mol
LogP3.53
Rot. Bonds4

About methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate

methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate (PubChem CID 21292419) has the molecular formula C18H22N3O5- and a molecular weight of 360.39 g/mol. Its IUPAC name is methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate
PubChem CID21292419
Molecular FormulaC18H22N3O5-
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Namemethyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate
SMILESCOC(=O)c1cncn1Cc1ccccc1C1CCCCC1.O=[N+]([O-])[O-]
InChIInChI=1S/C18H22N2O2.NO3/c1-22-18(21)17-11-19-13-20(17)12-15-9-5-6-10-16(15)14-7-3-2-4-8-14;2-1(3)4/h5-6,9-11,13-14H,2-4,7-8,12H2,1H3;/q;-1
InChIKeyJFDHJTWPLNTQLG-UHFFFAOYSA-N
XLogP3.53
TPSA110.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 2-(2-cyclopentylphenyl)acetate
CID 117047538
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
1-(2-cyclopentylphenyl)propan-2-one
CID 83832084
methyl 3-cyclohexylimidazole-4-carboxylate
CID 14497626
methyl 3-(2,3,4,4a,9,9a-hexahydro-1H-fluoren-9-yl)imidazole-4-carboxylate
CID 23050708
1-[(2-cyclopropylphenyl)methyl]-3-methyl-4-nitropyrazol-5-amine
CID 79973244
methyl 3-cyclopentylimidazo[1,5-a]pyridine-5-carboxylate
CID 117142874
methyl 5-amino-1-[(2-methyl-3-nitrophenyl)methyl]imidazole-4-carboxylate
CID 103546328
methyl 5-(2-cyclobutylphenyl)-4-oxopentanoate
CID 114605935
methyl 5-cyclohexyl-2-phenyltriazole-4-carboxylate
CID 155933291
2-(2-cyclopentylphenyl)acetamide
CID 68862878
methyl 2-[(2-cyclopropylphenyl)methylamino]acetate
CID 79978808

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate?
The IUPAC name of methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate (CID 21292419) is methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate.
What is the SMILES notation for methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate?
The canonical SMILES for methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate is COC(=O)c1cncn1Cc1ccccc1C1CCCCC1.O=[N+]([O-])[O-].
What is the InChIKey of methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate?
The InChIKey is JFDHJTWPLNTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2.NO3/c1-22-18(21)17-11-19-13-20(17)12-15-9-5-6-10-16(15)14-7-3-2-4-8-14;2-1(3)4/h5-6,9-11,13-14H,2-4,7-8,12H2,1H3;/q;-1.
What are the key properties of methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate?
methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate has a molecular weight of 360.39 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclohexylphenyl)methyl]imidazole-4-carboxylate nitrate is sourced from PubChem (CID 21292419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).