(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide

C12H17N3 — CID 174363075

IUPAC(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide
SMILESC/C=C\N=C(N)\C=C(/C=C\C)C(C)C#N
InChIInChI=1S/C12H17N3/c1-4-6-11(10(3)9-13)8-12(14)15-7-5-2/h4-8,10H,1-3H3,(H2,14,15)/b6-4-,7-5-,11-8+
InChIKeyOCSAUAZYMKZDKZ-SSIOXZPMSA-N
MW203.29 g/mol
LogP2.54
Rot. Bonds4

About (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide

(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide (PubChem CID 174363075) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide.

Molecular Properties

Compound Name(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide
PubChem CID174363075
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide
SMILESC/C=C\N=C(N)\C=C(/C=C\C)C(C)C#N
InChIInChI=1S/C12H17N3/c1-4-6-11(10(3)9-13)8-12(14)15-7-5-2/h4-8,10H,1-3H3,(H2,14,15)/b6-4-,7-5-,11-8+
InChIKeyOCSAUAZYMKZDKZ-SSIOXZPMSA-N
XLogP2.54
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

(Z)-N-[(E)-prop-1-enyl]pent-3-en-2-imine
CID 143911032
trimethyl-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]phosphanium
CID 170257532
(Z)-4-[(Z)-prop-1-enyl]iminopent-2-en-2-amine
CID 88874705
(Z,2S,3E)-3-ethylidene-N,N-diiodohex-4-en-2-amine
CID 170210822
(E)-N'-aminobut-2-enimidamide
CID 142083872
(2S,3E,6Z)-3-formyl-2-methyl-5-(2-methylpropyl)octa-3,6-dienenitrile
CID 174094021
5-amino-2-methyl-3,4-dioxohexanenitrile
CID 174439405
CID 169173500
CID 169173500
N'-hydroxybut-2-enimidamide
CID 91580832
(Z)-N'-[(E)-2-amino-2-bromo-1-cyanoethenyl]but-2-enimidamide
CID 166992371
N-(2-aminoethenylidene)-2-methyl-N'-[(Z)-prop-1-enyl]propanimidamide
CID 129119779
2-cyano-N'-(3-methylbut-2-en-2-yl)propanimidamide
CID 123441225

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide?
The IUPAC name of (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide (CID 174363075) is (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide.
What is the SMILES notation for (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide?
The canonical SMILES for (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide is C/C=C\N=C(N)\C=C(/C=C\C)C(C)C#N.
What is the InChIKey of (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide?
The InChIKey is OCSAUAZYMKZDKZ-SSIOXZPMSA-N. The full InChI is InChI=1S/C12H17N3/c1-4-6-11(10(3)9-13)8-12(14)15-7-5-2/h4-8,10H,1-3H3,(H2,14,15)/b6-4-,7-5-,11-8+.
What are the key properties of (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide?
(2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide has a molecular weight of 203.29 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(1-cyanoethyl)-N'-[(Z)-prop-1-enyl]hexa-2,4-dienimidamide is sourced from PubChem (CID 174363075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).