ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile

C14H28N2 — CID 176977925

IUPACethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile
SMILESC/C=C(C#N)\N=C(/C)C(C)CC.CC.CC
InChIInChI=1S/C10H16N2.2C2H6/c1-5-8(3)9(4)12-10(6-2)7-11;2*1-2/h6,8H,5H2,1-4H3;2*1-2H3/b10-6-,12-9+;;
InChIKeyQRIGKALJZCPWSK-IGGCANIASA-N
MW224.39 g/mol
LogP4.97
Rot. Bonds3

About ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile

ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile (PubChem CID 176977925) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile.

Molecular Properties

Compound Nameethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile
PubChem CID176977925
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Nameethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile
SMILESC/C=C(C#N)\N=C(/C)C(C)CC.CC.CC
InChIInChI=1S/C10H16N2.2C2H6/c1-5-8(3)9(4)12-10(6-2)7-11;2*1-2/h6,8H,5H2,1-4H3;2*1-2H3/b10-6-,12-9+;;
InChIKeyQRIGKALJZCPWSK-IGGCANIASA-N
XLogP4.97
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-methyl N-(3-methylpentan-2-ylidene)carbamothioate
CID 123144313
(Z,2E)-4-ethyl-2-ethylidene-5-(methylamino)hept-3-enenitrile
CID 167149958
(2E,4Z)-2-methyl-4-propan-2-ylhexa-2,4-dienenitrile
CID 176677129
3-methyl-N-[(2E,4Z)-2-methylhexa-2,4-dienyl]pentan-2-imine
CID 178092345
(E)-3-methyl-N-[(E)-pent-4-yn-2-ylideneamino]pentan-2-imine
CID 156744928
N-(1-aminoethylidene)-2-methylbutanamide
CID 123142152
2,3-dimethylpent-1-ene;ethane
CID 143286891
(2E)-2-ethylidene-3-hydroxypentanenitrile
CID 12522368
2-methylbutane;bis(2-methylbut-2-ene)
CID 162288148
ethane;(E)-2-methylbut-2-enenitrile
CID 143019003
[(1-cyano-2-methylbutylidene)amino] hydrogen sulfite
CID 134331843
(Z)-4,5-dimethylhept-3-ene
CID 142511472

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile?
The IUPAC name of ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile (CID 176977925) is ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile.
What is the SMILES notation for ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile?
The canonical SMILES for ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile is C/C=C(C#N)\N=C(/C)C(C)CC.CC.CC.
What is the InChIKey of ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile?
The InChIKey is QRIGKALJZCPWSK-IGGCANIASA-N. The full InChI is InChI=1S/C10H16N2.2C2H6/c1-5-8(3)9(4)12-10(6-2)7-11;2*1-2/h6,8H,5H2,1-4H3;2*1-2H3/b10-6-,12-9+;;.
What are the key properties of ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile?
ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile has a molecular weight of 224.39 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-2-(3-methylpentan-2-ylideneamino)but-2-enenitrile is sourced from PubChem (CID 176977925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).