(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide

C10H11N3O — CID 145048979

IUPAC(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide
SMILESC=C/C=C(/C=C(\C#N)C(=O)NC)N=C
InChIInChI=1S/C10H11N3O/c1-4-5-9(12-2)6-8(7-11)10(14)13-3/h4-6H,1-2H2,3H3,(H,13,14)/b8-6+,9-5-
InChIKeyIASQEBHPRQIVMQ-JXCGNHFNSA-N
MW189.22 g/mol
LogP0.95
Rot. Bonds4

About (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide

(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide (PubChem CID 145048979) has the molecular formula C10H11N3O and a molecular weight of 189.22 g/mol. Its IUPAC name is (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide.

Molecular Properties

Compound Name(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide
PubChem CID145048979
Molecular FormulaC10H11N3O
Molecular Weight189.22 g/mol
Exact Mass189.09
IUPAC Name(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide
SMILESC=C/C=C(/C=C(\C#N)C(=O)NC)N=C
InChIInChI=1S/C10H11N3O/c1-4-5-9(12-2)6-8(7-11)10(14)13-3/h4-6H,1-2H2,3H3,(H,13,14)/b8-6+,9-5-
InChIKeyIASQEBHPRQIVMQ-JXCGNHFNSA-N
XLogP0.95
TPSA65.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.22
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-2-formyl-4-(methylideneamino)hepta-2,4,6-trienenitrile
CID 145284840
2-cyano-3-(dimethylamino)-N-methylprop-2-enamide
CID 3467239
(Z)-2-cyano-5-iodo-N-methylpent-2-enamide
CID 90225877
(Z)-2-cyano-N-methylhex-2-enamide
CID 144646331
ethane;(2Z,3E)-3-fluoro-2-prop-2-enylidenehexa-3,5-dienenitrile
CID 143563021
(2E,4E)-2-cyano-4-ethenylhepta-2,4,6-trienoic acid
CID 144992208
(Z)-2-cyano-3-(2-fluorophenyl)-N-methylprop-2-enamide
CID 19183427
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848
butane;(2E)-N,2-dimethylpenta-2,4-dienamide
CID 143504833
(2E,3Z)-N-methyl-2-prop-2-enylidenehexa-3,5-dienamide
CID 130205003
bis(2-cyanopenta-2,4-dienoic acid);propane-1,2-diol
CID 173386989
2-cyano-3-(2-iodophenyl)-N-methylprop-2-enamide
CID 3906510

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide?
The IUPAC name of (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide (CID 145048979) is (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide.
What is the SMILES notation for (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide?
The canonical SMILES for (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide is C=C/C=C(/C=C(\C#N)C(=O)NC)N=C.
What is the InChIKey of (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide?
The InChIKey is IASQEBHPRQIVMQ-JXCGNHFNSA-N. The full InChI is InChI=1S/C10H11N3O/c1-4-5-9(12-2)6-8(7-11)10(14)13-3/h4-6H,1-2H2,3H3,(H,13,14)/b8-6+,9-5-.
What are the key properties of (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide?
(2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide has a molecular weight of 189.22 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-cyano-N-methyl-4-(methylideneamino)hepta-2,4,6-trienamide is sourced from PubChem (CID 145048979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).