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

C10H13N3 — CID 123469360

IUPACN'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide
SMILESC=CC(C#N)=C(C=C)/N=C/N(C)C
InChIInChI=1S/C10H13N3/c1-5-9(7-11)10(6-2)12-8-13(3)4/h5-6,8H,1-2H2,3-4H3/b10-9?,12-8+
InChIKeyRIFVLEHRRFECDK-QJQJIATLSA-N
MW175.23 g/mol
LogP1.73
Rot. Bonds4

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

N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide (PubChem CID 123469360) has the molecular formula C10H13N3 and a molecular weight of 175.23 g/mol. Its IUPAC name is N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide
PubChem CID123469360
Molecular FormulaC10H13N3
Molecular Weight175.23 g/mol
Exact Mass175.11
IUPAC NameN'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide
SMILESC=CC(C#N)=C(C=C)/N=C/N(C)C
InChIInChI=1S/C10H13N3/c1-5-9(7-11)10(6-2)12-8-13(3)4/h5-6,8H,1-2H2,3-4H3/b10-9?,12-8+
InChIKeyRIFVLEHRRFECDK-QJQJIATLSA-N
XLogP1.73
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.73
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,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide
CID 13033117
N'-(4-cyanopenta-1,3-dien-3-yl)-N,N-dimethylmethanimidamide
CID 123409351

Frequently Asked Questions

What is the IUPAC name of N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide (CID 123469360) is N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide is C=CC(C#N)=C(C=C)/N=C/N(C)C.
What is the InChIKey of N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide?
The InChIKey is RIFVLEHRRFECDK-QJQJIATLSA-N. The full InChI is InChI=1S/C10H13N3/c1-5-9(7-11)10(6-2)12-8-13(3)4/h5-6,8H,1-2H2,3-4H3/b10-9?,12-8+.
What are the key properties of N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide?
N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide has a molecular weight of 175.23 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-cyanohexa-1,3,5-trien-3-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 123469360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).