N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide

C12H14N6 — CID 13033117

IUPACN,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide
SMILESCN(C)/C=C(\C#N)C(/N=C/N(C)C)=C(C#N)C#N
InChIInChI=1S/C12H14N6/c1-17(2)8-11(7-15)12(10(5-13)6-14)16-9-18(3)4/h8-9H,1-4H3/b11-8+,16-9+
InChIKeyKEQQZFMISQTGHX-CCUWFILGSA-N
MW242.29 g/mol
LogP0.85
Rot. Bonds4

About N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide

N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide (PubChem CID 13033117) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide
PubChem CID13033117
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC NameN,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide
SMILESCN(C)/C=C(\C#N)C(/N=C/N(C)C)=C(C#N)C#N
InChIInChI=1S/C12H14N6/c1-17(2)8-11(7-15)12(10(5-13)6-14)16-9-18(3)4/h8-9H,1-4H3/b11-8+,16-9+
InChIKeyKEQQZFMISQTGHX-CCUWFILGSA-N
XLogP0.85
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide
CID 12680137

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide (CID 13033117) is N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide is CN(C)/C=C(\C#N)C(/N=C/N(C)C)=C(C#N)C#N.
What is the InChIKey of N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide?
The InChIKey is KEQQZFMISQTGHX-CCUWFILGSA-N. The full InChI is InChI=1S/C12H14N6/c1-17(2)8-11(7-15)12(10(5-13)6-14)16-9-18(3)4/h8-9H,1-4H3/b11-8+,16-9+.
What are the key properties of N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide?
N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide has a molecular weight of 242.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(3Z)-1,1,3-tricyano-4-(dimethylamino)buta-1,3-dien-2-yl]methanimidamide is sourced from PubChem (CID 13033117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).