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

C9H12N4 — CID 12680137

IUPACN'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide
SMILESCCC(/N=C/N(C)C)=C(C#N)C#N
InChIInChI=1S/C9H12N4/c1-4-9(8(5-10)6-11)12-7-13(2)3/h7H,4H2,1-3H3/b12-7+
InChIKeyDTPZUSZBHBQCTL-KPKJPENVSA-N
MW176.22 g/mol
LogP1.29
Rot. Bonds3

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

N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide (PubChem CID 12680137) has the molecular formula C9H12N4 and a molecular weight of 176.22 g/mol. Its IUPAC name is N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide
PubChem CID12680137
Molecular FormulaC9H12N4
Molecular Weight176.22 g/mol
Exact Mass176.11
IUPAC NameN'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide
SMILESCCC(/N=C/N(C)C)=C(C#N)C#N
InChIInChI=1S/C9H12N4/c1-4-9(8(5-10)6-11)12-7-13(2)3/h7H,4H2,1-3H3/b12-7+
InChIKeyDTPZUSZBHBQCTL-KPKJPENVSA-N
XLogP1.29
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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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,N-dimethyl-N'-[(E)-3-methylpent-2-en-2-yl]methanimidamide
CID 118351973
N,N-dimethyl-N'-(3-methylpent-2-en-2-yl)methanimidamide
CID 123235169
N'-(1,1-dicyanoprop-1-en-2-yl)-N,N-dimethylmethanimidamide
CID 4293753
N'-[(Z)-2-cyanopent-2-en-3-yl]-N,N-dimethylethanimidamide
CID 7237500
N'-(2-cyanopent-2-en-3-yl)-N,N-dimethylethanimidamide
CID 78146426

Frequently Asked Questions

What is the IUPAC name of N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide?
The IUPAC name of N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide (CID 12680137) is N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide is CCC(/N=C/N(C)C)=C(C#N)C#N.
What is the InChIKey of N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide?
The InChIKey is DTPZUSZBHBQCTL-KPKJPENVSA-N. The full InChI is InChI=1S/C9H12N4/c1-4-9(8(5-10)6-11)12-7-13(2)3/h7H,4H2,1-3H3/b12-7+.
What are the key properties of N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide?
N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide has a molecular weight of 176.22 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,1-dicyanobut-1-en-2-yl)-N,N-dimethylmethanimidamide is sourced from PubChem (CID 12680137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).