(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile

C13H18N2 — CID 142562021

IUPAC(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile
SMILESC=C(C)/N=C(C)/C(C)=C/C(C#N)=C(C)C
InChIInChI=1S/C13H18N2/c1-9(2)13(8-14)7-11(5)12(6)15-10(3)4/h7H,3H2,1-2,4-6H3/b11-7+,15-12+
InChIKeyINYGRDCSVIYXGU-XLMIDGIWSA-N
MW202.30 g/mol
LogP3.79
Rot. Bonds3

About (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile

(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile (PubChem CID 142562021) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile.

Molecular Properties

Compound Name(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile
PubChem CID142562021
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile
SMILESC=C(C)/N=C(C)/C(C)=C/C(C#N)=C(C)C
InChIInChI=1S/C13H18N2/c1-9(2)13(8-14)7-11(5)12(6)15-10(3)4/h7H,3H2,1-2,4-6H3/b11-7+,15-12+
InChIKeyINYGRDCSVIYXGU-XLMIDGIWSA-N
XLogP3.79
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.79
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-ethenyl-4-[1-[[(E)-3-(trifluoromethyl)pent-3-en-2-ylidene]amino]ethenyl]hexa-2,4-dienenitrile
CID 144502043
(Z)-3-fluoro-2-methyl-4-[(E)-pent-2-en-2-yl]iminopent-2-enenitrile
CID 168972642
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
CID 88948199
N-[(4E)-3-methylocta-1,2,4-trien-4-yl]propanimidoyl cyanide
CID 91044419
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
(E)-2-ethenyl-4-methyliminopent-2-enenitrile
CID 117783478
(Z)-2-methylidene-5-methyliminohex-3-enenitrile
CID 117783479
(3E,5Z)-3-methyl-N-[(2E)-penta-2,4-dien-2-yl]hepta-3,5-dien-2-imine
CID 121372118
(4E,8E)-2,5,6,9-tetramethyl-10-[[(Z)-2-methylhex-4-en-3-ylidene]amino]undeca-2,4,6,8,10-pentaenenitrile
CID 123221201
7-Propan-2-yl-1-azacyclohepta-1,2,4,6-tetraene-4-carbonitrile
CID 123390359
(Z)-5-imino-4-methylidene-2-(methylideneamino)hex-2-enenitrile
CID 123503150

Frequently Asked Questions

What is the IUPAC name of (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile?
The IUPAC name of (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile (CID 142562021) is (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile.
What is the SMILES notation for (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile?
The canonical SMILES for (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile is C=C(C)/N=C(C)/C(C)=C/C(C#N)=C(C)C.
What is the InChIKey of (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile?
The InChIKey is INYGRDCSVIYXGU-XLMIDGIWSA-N. The full InChI is InChI=1S/C13H18N2/c1-9(2)13(8-14)7-11(5)12(6)15-10(3)4/h7H,3H2,1-2,4-6H3/b11-7+,15-12+.
What are the key properties of (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile?
(E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile has a molecular weight of 202.30 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methyl-2-propan-2-ylidene-5-prop-1-en-2-yliminohex-3-enenitrile is sourced from PubChem (CID 142562021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).