2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)

C12H17N7O7 — CID 86632605

IUPAC2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)
SMILESCOc1cc(N=C(N)N)ccc1-n1cnc(C)c1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C12H15N5O.2HNO3/c1-8-6-17(7-15-8)10-4-3-9(16-12(13)14)5-11(10)18-2;2*2-1(3)4/h3-7H,1-2H3,(H4,13,14,16);2*(H,2,3,4)
InChIKeyQZLHIBRODJIZHU-UHFFFAOYSA-N
MW371.31 g/mol
LogP0.40
Rot. Bonds3

About 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)

2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid) (PubChem CID 86632605) has the molecular formula C12H17N7O7 and a molecular weight of 371.31 g/mol. Its IUPAC name is 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid).

Molecular Properties

Compound Name2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)
PubChem CID86632605
Molecular FormulaC12H17N7O7
Molecular Weight371.31 g/mol
Exact Mass371.12
IUPAC Name2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)
SMILESCOc1cc(N=C(N)N)ccc1-n1cnc(C)c1.O=[N+]([O-])O.O=[N+]([O-])O
InChIInChI=1S/C12H15N5O.2HNO3/c1-8-6-17(7-15-8)10-4-3-9(16-12(13)14)5-11(10)18-2;2*2-1(3)4/h3-7H,1-2H3,(H4,13,14,16);2*(H,2,3,4)
InChIKeyQZLHIBRODJIZHU-UHFFFAOYSA-N
XLogP0.40
TPSA218.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.31
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'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-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)?
The IUPAC name of 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid) (CID 86632605) is 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid).
What is the SMILES notation for 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)?
The canonical SMILES for 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid) is COc1cc(N=C(N)N)ccc1-n1cnc(C)c1.O=[N+]([O-])O.O=[N+]([O-])O.
What is the InChIKey of 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)?
The InChIKey is QZLHIBRODJIZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O.2HNO3/c1-8-6-17(7-15-8)10-4-3-9(16-12(13)14)5-11(10)18-2;2*2-1(3)4/h3-7H,1-2H3,(H4,13,14,16);2*(H,2,3,4).
What are the key properties of 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid)?
2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid) has a molecular weight of 371.31 g/mol, XLogP of 0.40, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]guanidine;bis(nitric acid) is sourced from PubChem (CID 86632605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).