2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide

C16H14Br2N6 — CID 21497963

IUPAC2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide
SMILESBr.N#Cc1ccc(/C=N/N/C(N)=N\N=C\c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN6.BrH/c17-15-7-5-14(6-8-15)11-21-23-16(19)22-20-10-13-3-1-12(9-18)2-4-13;/h1-8,10-11H,(H3,19,22,23);1H/b20-10+,21-11+;
InChIKeyDMHOIWVZGHCEDC-CUBOLJEZSA-N
MW450.14 g/mol
LogP3.17
Rot. Bonds4

About 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide

2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide (PubChem CID 21497963) has the molecular formula C16H14Br2N6 and a molecular weight of 450.14 g/mol. Its IUPAC name is 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide.

Molecular Properties

Compound Name2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide
PubChem CID21497963
Molecular FormulaC16H14Br2N6
Molecular Weight450.14 g/mol
Exact Mass447.96
IUPAC Name2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide
SMILESBr.N#Cc1ccc(/C=N/N/C(N)=N\N=C\c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrN6.BrH/c17-15-7-5-14(6-8-15)11-21-23-16(19)22-20-10-13-3-1-12(9-18)2-4-13;/h1-8,10-11H,(H3,19,22,23);1H/b20-10+,21-11+;
InChIKeyDMHOIWVZGHCEDC-CUBOLJEZSA-N
XLogP3.17
TPSA98.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.14
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[(Z)-(4-bromophenyl)methylideneamino]guanidine
CID 6778167
1,2-bis[(E)-(4-cyanophenyl)methylideneamino]guanidine;nitric acid
CID 173457767
2-[(4-bromophenyl)methylideneamino]-1-hydroxyguanidine
CID 72952246
1-[(4-chlorophenyl)methylideneamino]-2-[(E)-(4-chlorophenyl)methylideneamino]guanidine
CID 137091125
1-[(4-methylphenyl)methylideneamino]-2-[(E)-(4-methylphenyl)methylideneamino]guanidine
CID 11963576
1,2-bis[(4-fluorophenyl)methylideneamino]guanidine
CID 2222853
1,2-bis[(E)-benzylideneamino]guanidine
CID 98427762
1,2-bis[(E)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 172915818
1,2-bis[(Z)-(4-chlorophenyl)methylideneamino]guanidine;hydrochloride
CID 68813768
[[4-(4-cyanophenyl)phenyl]methylideneamino]urea
CID 168532335
1,2-bis[(E)-(4-methoxyphenyl)methylideneamino]guanidine
CID 54753081
1-[(E)-(4-methoxyphenyl)methylideneamino]-2-[(Z)-(4-methoxyphenyl)methylideneamino]guanidine
CID 119080623

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide?
The IUPAC name of 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide (CID 21497963) is 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide.
What is the SMILES notation for 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide?
The canonical SMILES for 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide is Br.N#Cc1ccc(/C=N/N/C(N)=N\N=C\c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide?
The InChIKey is DMHOIWVZGHCEDC-CUBOLJEZSA-N. The full InChI is InChI=1S/C16H13BrN6.BrH/c17-15-7-5-14(6-8-15)11-21-23-16(19)22-20-10-13-3-1-12(9-18)2-4-13;/h1-8,10-11H,(H3,19,22,23);1H/b20-10+,21-11+;.
What are the key properties of 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide?
2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide has a molecular weight of 450.14 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-bromophenyl)methylideneamino]-1-[(E)-(4-cyanophenyl)methylideneamino]guanidine;hydrobromide is sourced from PubChem (CID 21497963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).