1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid

C17H14N8O3 — CID 173457767

IUPAC1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid
SMILESN#Cc1ccc(/C=N/N=C(N)N/N=C/c2ccc(C#N)cc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C17H13N7.HNO3/c18-9-13-1-5-15(6-2-13)11-21-23-17(20)24-22-12-16-7-3-14(10-19)4-8-16;2-1(3)4/h1-8,11-12H,(H3,20,23,24);(H,2,3,4)/b21-11+,22-12+;
InChIKeyAWPIYHIVWRIAPB-XHPUXTPKSA-N
MW378.35 g/mol
LogP1.35
Rot. Bonds4

About 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid

1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid (PubChem CID 173457767) has the molecular formula C17H14N8O3 and a molecular weight of 378.35 g/mol. Its IUPAC name is 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid.

Molecular Properties

Compound Name1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid
PubChem CID173457767
Molecular FormulaC17H14N8O3
Molecular Weight378.35 g/mol
Exact Mass378.12
IUPAC Name1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid
SMILESN#Cc1ccc(/C=N/N=C(N)N/N=C/c2ccc(C#N)cc2)cc1.O=[N+]([O-])O
InChIInChI=1S/C17H13N7.HNO3/c18-9-13-1-5-15(6-2-13)11-21-23-17(20)24-22-12-16-7-3-14(10-19)4-8-16;2-1(3)4/h1-8,11-12H,(H3,20,23,24);(H,2,3,4)/b21-11+,22-12+;
InChIKeyAWPIYHIVWRIAPB-XHPUXTPKSA-N
XLogP1.35
TPSA186.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide
CID 21497963
1,2-bis[(4-hydroxy-3-nitrophenyl)methylideneamino]guanidine
CID 137255813
N-[(Z)-(4-cyanophenyl)methylideneamino]-4-nitrobenzamide
CID 5373177
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
[[4-(4-cyanophenyl)phenyl]methylideneamino]urea
CID 168532335
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
1,2-bis[(E)-(3,4-dihydroxyphenyl)methylideneamino]guanidine;hydrochloride
CID 172961336

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid?
The IUPAC name of 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid (CID 173457767) is 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid.
What is the SMILES notation for 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid?
The canonical SMILES for 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid is N#Cc1ccc(/C=N/N=C(N)N/N=C/c2ccc(C#N)cc2)cc1.O=[N+]([O-])O.
What is the InChIKey of 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid?
The InChIKey is AWPIYHIVWRIAPB-XHPUXTPKSA-N. The full InChI is InChI=1S/C17H13N7.HNO3/c18-9-13-1-5-15(6-2-13)11-21-23-17(20)24-22-12-16-7-3-14(10-19)4-8-16;2-1(3)4/h1-8,11-12H,(H3,20,23,24);(H,2,3,4)/b21-11+,22-12+;.
What are the key properties of 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid?
1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid has a molecular weight of 378.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid is sourced from PubChem (CID 173457767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).