N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide

C10H10BrN3 — CID 142874050

IUPACN-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide
SMILESC=C/N=C/NC(=C)/C(C#N)=C\C(=C)Br
InChIInChI=1S/C10H10BrN3/c1-4-13-7-14-9(3)10(6-12)5-8(2)11/h4-5,7H,1-3H2,(H,13,14)/b10-5-
InChIKeyVPUHCGLHOHANEE-YHYXMXQVSA-N
MW252.11 g/mol
LogP2.62
Rot. Bonds5

About N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide

N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide (PubChem CID 142874050) has the molecular formula C10H10BrN3 and a molecular weight of 252.11 g/mol. Its IUPAC name is N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide.

Molecular Properties

Compound NameN-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide
PubChem CID142874050
Molecular FormulaC10H10BrN3
Molecular Weight252.11 g/mol
Exact Mass251.01
IUPAC NameN-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide
SMILESC=C/N=C/NC(=C)/C(C#N)=C\C(=C)Br
InChIInChI=1S/C10H10BrN3/c1-4-13-7-14-9(3)10(6-12)5-8(2)11/h4-5,7H,1-3H2,(H,13,14)/b10-5-
InChIKeyVPUHCGLHOHANEE-YHYXMXQVSA-N
XLogP2.62
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,4Z)-4-(2-bromoprop-2-enylidene)-3-fluoro-2-methylpent-2-enedinitrile
CID 146260017
N-[(Z)-but-2-en-2-yl]-N'-ethenylmethanimidamide
CID 118900942
N-(ethenyliminomethyl)-N'-propan-2-ylethanimidamide
CID 170580907
ethane;(2E,3E)-2-ethylidene-3-(2-methylprop-2-enylidene)butanedinitrile
CID 143322021
2-[2-(1-bromoethenylsulfanyl)prop-2-enylidene]propanedinitrile
CID 144686573
ethane;(E)-2-methyl-4-methylidenepent-2-enedinitrile
CID 176714944
bromoethene;1,1-dibromoethene;prop-2-enenitrile
CID 159954280
2-bromoprop-2-enoyl cyanide
CID 45119148
(2E)-5-methyl-2-prop-1-en-2-ylhexa-2,4-dienenitrile
CID 89181055
2-[(2Z)-2-ethylidenehydrazinyl]prop-2-enenitrile
CID 143941342
methyl 2-cyano-3-[ethenyl(dimethyl)silyl]prop-2-enoate
CID 175468999
3-(2-bromoprop-2-enylideneamino)-2,2-dimethylbut-3-enenitrile
CID 144556556

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide?
The IUPAC name of N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide (CID 142874050) is N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide.
What is the SMILES notation for N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide?
The canonical SMILES for N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide is C=C/N=C/NC(=C)/C(C#N)=C\C(=C)Br.
What is the InChIKey of N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide?
The InChIKey is VPUHCGLHOHANEE-YHYXMXQVSA-N. The full InChI is InChI=1S/C10H10BrN3/c1-4-13-7-14-9(3)10(6-12)5-8(2)11/h4-5,7H,1-3H2,(H,13,14)/b10-5-.
What are the key properties of N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide?
N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide has a molecular weight of 252.11 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-5-bromo-3-cyanohexa-1,3,5-trien-2-yl]-N'-ethenylmethanimidamide is sourced from PubChem (CID 142874050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).