N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide

C12H12ClN5 — CID 134893777

IUPACN'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
SMILESCCN(/C=N/C(Cl)=C(\C#N)C=C(C#N)C#N)CC
InChIInChI=1S/C12H12ClN5/c1-3-18(4-2)9-17-12(13)11(8-16)5-10(6-14)7-15/h5,9H,3-4H2,1-2H3/b12-11-,17-9+
InChIKeyNSMGETWOVYHMDN-WHBUYHIQSA-N
MW261.72 g/mol
LogP2.30
Rot. Bonds5

About N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide

N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide (PubChem CID 134893777) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
PubChem CID134893777
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC NameN'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
SMILESCCN(/C=N/C(Cl)=C(\C#N)C=C(C#N)C#N)CC
InChIInChI=1S/C12H12ClN5/c1-3-18(4-2)9-17-12(13)11(8-16)5-10(6-14)7-15/h5,9H,3-4H2,1-2H3/b12-11-,17-9+
InChIKeyNSMGETWOVYHMDN-WHBUYHIQSA-N
XLogP2.30
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1Z)-1-anilino-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide
CID 134923643
3-[chloro(diethylamino)methylidene]penta-1,4-diene-1,1,5,5-tetracarbonitrile
CID 13497281
methyl N-[(Z)-[(E)-3-chloro-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enylidene]amino]carbamate
CID 129384856
2,2-dicyanoethenyl N,N-diethylcarbamodithioate
CID 13236873
(2Z,4Z)-3-(chloromethyl)-2-ethenylhexa-2,4-dienenitrile
CID 163485118
(Z)-2-[[(Z)-but-2-enylidene]amino]pent-2-enenitrile
CID 168934144
2-(1-bromoethylidene)-4-methylhex-3-enenitrile
CID 123297642
(3E)-4-ethoxybuta-1,3-diene-1,1,2-tricarbonitrile
CID 100972229
(3Z)-4-amino-4-piperidin-1-ylbuta-1,3-diene-1,1,3-tricarbonitrile
CID 10398835
3-chloropenta-1,3-diene-1,1,5,5-tetracarbonitrile;dimethylazanium
CID 163335714
N'-(1-cyano-1-diethoxyphosphorylethyl)-N,N-diethylmethanimidamide
CID 5324044
(E)-3-cyanopent-3-enoyl chloride
CID 141466251

Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
The IUPAC name of N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide (CID 134893777) is N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide.
What is the SMILES notation for N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
The canonical SMILES for N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide is CCN(/C=N/C(Cl)=C(\C#N)C=C(C#N)C#N)CC.
What is the InChIKey of N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
The InChIKey is NSMGETWOVYHMDN-WHBUYHIQSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-3-18(4-2)9-17-12(13)11(8-16)5-10(6-14)7-15/h5,9H,3-4H2,1-2H3/b12-11-,17-9+.
What are the key properties of N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide?
N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide has a molecular weight of 261.72 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-1-chloro-2,4,4-tricyanobuta-1,3-dienyl]-N,N-diethylmethanimidamide is sourced from PubChem (CID 134893777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).