N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide

C13H18N2 — CID 91044419

IUPACN-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide
SMILESC=C=C(C)C(=C\CCC)/N=C(\C#N)CC
InChIInChI=1S/C13H18N2/c1-5-8-9-13(11(4)6-2)15-12(7-3)10-14/h9H,2,5,7-8H2,1,3-4H3/b13-9+,15-12-
InChIKeyNCBKGNYNFFOCLC-VDNCUNNYSA-N
MW202.30 g/mol
LogP3.78
Rot. Bonds5

About N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide

N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide (PubChem CID 91044419) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide.

Molecular Properties

Compound NameN-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide
PubChem CID91044419
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide
SMILESC=C=C(C)C(=C\CCC)/N=C(\C#N)CC
InChIInChI=1S/C13H18N2/c1-5-8-9-13(11(4)6-2)15-12(7-3)10-14/h9H,2,5,7-8H2,1,3-4H3/b13-9+,15-12-
InChIKeyNCBKGNYNFFOCLC-VDNCUNNYSA-N
XLogP3.78
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-dimethyl-3H-pyridin-4-ylidene)propanedinitrile
CID 91110057
(E)-3-methyl-5-[(3E)-2-methyl-5-methyliminohexa-1,3-dien-3-yl]iminohex-3-enenitrile
CID 91262022
N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine
CID 123374748
N-(6-methylcyclohexa-1,5-dien-1-yl)butan-2-imine
CID 123462908
(2Z,4Z)-2-methyl-3-[C-methyl-N-[(3Z)-2-methylpenta-1,3-dien-3-yl]carbonimidoyl]hexa-2,4-dienenitrile
CID 126661668
2-Methylidene-5-propylpyrrole-3-carbonitrile
CID 135248170
(5Z,6E)-2,3-bis(ethenyl)-5-ethylidene-6-prop-2-enylidenepyridine-4-carbonitrile;ethane
CID 141804126
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile;propane
CID 142562020
(E,3Z)-6-[(Z)-but-2-en-2-yl]imino-5-ethenyl-3-ethylidenenon-4-enenitrile
CID 144707439
(2E)-2-[(Z)-(5,6-dimethyl-2-methylidene-3-pyridinylidene)methyl]-4-methylpenta-2,4-dienenitrile
CID 164967406
(5Z,6E)-2,3-bis(ethenyl)-5-ethylidene-6-prop-2-enylidenepyridine-4-carbonitrile
CID 141804127
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile
CID 142562021

Frequently Asked Questions

What is the IUPAC name of N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide?
The IUPAC name of N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide (CID 91044419) is N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide.
What is the SMILES notation for N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide?
The canonical SMILES for N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide is C=C=C(C)C(=C\CCC)/N=C(\C#N)CC.
What is the InChIKey of N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide?
The InChIKey is NCBKGNYNFFOCLC-VDNCUNNYSA-N. The full InChI is InChI=1S/C13H18N2/c1-5-8-9-13(11(4)6-2)15-12(7-3)10-14/h9H,2,5,7-8H2,1,3-4H3/b13-9+,15-12-.
What are the key properties of N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide?
N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide has a molecular weight of 202.30 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide is sourced from PubChem (CID 91044419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).