N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide

C10H10BrN3 — CID 119088896

IUPACN'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
SMILESC/C(=N\Cc1ccc(Br)cc1)NC#N
InChIInChI=1S/C10H10BrN3/c1-8(14-7-12)13-6-9-2-4-10(11)5-3-9/h2-5H,6H2,1H3,(H,13,14)
InChIKeyIYGXGGHPMOMHQH-UHFFFAOYSA-N
MW252.12 g/mol
LogP2.44
Rot. Bonds2

About N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide

N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide (PubChem CID 119088896) has the molecular formula C10H10BrN3 and a molecular weight of 252.12 g/mol. Its IUPAC name is N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide.

Molecular Properties

Compound NameN'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
PubChem CID119088896
Molecular FormulaC10H10BrN3
Molecular Weight252.12 g/mol
Exact Mass251.01
IUPAC NameN'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide
SMILESC/C(=N\Cc1ccc(Br)cc1)NC#N
InChIInChI=1S/C10H10BrN3/c1-8(14-7-12)13-6-9-2-4-10(11)5-3-9/h2-5H,6H2,1H3,(H,13,14)
InChIKeyIYGXGGHPMOMHQH-UHFFFAOYSA-N
XLogP2.44
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-chlorophenyl)methyl]-N-cyanoethanimidamide
CID 20803122
N'-[(3-bromophenyl)methyl]-N-cyanoethanimidamide
CID 119088895
N-cyano-N'-[(3-methylphenyl)methyl]ethanimidamide
CID 10219732
2-[(4-bromophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 86777408
N-cyano-N'-[2-[1-(cyanoamino)ethylideneamino]ethyl]ethanimidamide
CID 110191303
2-[(4-bromophenyl)methyl]-1-hydroxyguanidine
CID 62481269
1-cyano-2-[(4-methoxyphenyl)methyl]guanidine
CID 71332508
N-propan-2-yl-N'-[[4-[[1-(propan-2-ylamino)ethylideneamino]methyl]phenyl]methyl]ethanimidamide
CID 162108259
2-[(4-bromophenyl)methyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 11971697
2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749831
2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine
CID 141141816
acetonitrile;2-(4-bromophenyl)ethanol;ethane
CID 162439608

Frequently Asked Questions

What is the IUPAC name of N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide?
The IUPAC name of N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide (CID 119088896) is N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide.
What is the SMILES notation for N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide?
The canonical SMILES for N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide is C/C(=N\Cc1ccc(Br)cc1)NC#N.
What is the InChIKey of N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide?
The InChIKey is IYGXGGHPMOMHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-8(14-7-12)13-6-9-2-4-10(11)5-3-9/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide?
N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide has a molecular weight of 252.12 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4-bromophenyl)methyl]-N-cyanoethanimidamide is sourced from PubChem (CID 119088896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).