N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide

C9H13N3 — CID 123409351

IUPACN'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide
SMILESC=CC(/N=C/N(C)C)=C(C)C#N
InChIInChI=1S/C9H13N3/c1-5-9(8(2)6-10)11-7-12(3)4/h5,7H,1H2,2-4H3/b9-8?,11-7+
InChIKeyMQAVTKBOPATHEC-CADBOJOXSA-N
MW163.22 g/mol
LogP1.56
Rot. Bonds3

About N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide

N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide (PubChem CID 123409351) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide
PubChem CID123409351
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide
SMILESC=CC(/N=C/N(C)C)=C(C)C#N
InChIInChI=1S/C9H13N3/c1-5-9(8(2)6-10)11-7-12(3)4/h5,7H,1H2,2-4H3/b9-8?,11-7+
InChIKeyMQAVTKBOPATHEC-CADBOJOXSA-N
XLogP1.56
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.56
H-Bond Donors ≤ 50
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

N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide
CID 123469360

Frequently Asked Questions

What is the IUPAC name of N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide (CID 123409351) is N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide is C=CC(/N=C/N(C)C)=C(C)C#N.
What is the InChIKey of N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide?
The InChIKey is MQAVTKBOPATHEC-CADBOJOXSA-N. The full InChI is InChI=1S/C9H13N3/c1-5-9(8(2)6-10)11-7-12(3)4/h5,7H,1H2,2-4H3/b9-8?,11-7+.
What are the key properties of N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide?
N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide has a molecular weight of 163.22 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 123409351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).