(2E)-2-propanimidoylhepta-2,4-dienamide

C10H16N2O — CID 123809337

IUPAC(2E)-2-propanimidoylhepta-2,4-dienamide
SMILES[H]/N=C(CC)/C(=C\C=CCC)C(N)=O
InChIInChI=1S/C10H16N2O/c1-3-5-6-7-8(10(12)13)9(11)4-2/h5-7,11H,3-4H2,1-2H3,(H2,12,13)/b6-5?,8-7+,11-9+
InChIKeyOTENZXHSTCIIEJ-WVLBEONNSA-N
MW180.25 g/mol
LogP1.79
Rot. Bonds5

About (2E)-2-propanimidoylhepta-2,4-dienamide

(2E)-2-propanimidoylhepta-2,4-dienamide (PubChem CID 123809337) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (2E)-2-propanimidoylhepta-2,4-dienamide.

Molecular Properties

Compound Name(2E)-2-propanimidoylhepta-2,4-dienamide
PubChem CID123809337
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(2E)-2-propanimidoylhepta-2,4-dienamide
SMILES[H]/N=C(CC)/C(=C\C=CCC)C(N)=O
InChIInChI=1S/C10H16N2O/c1-3-5-6-7-8(10(12)13)9(11)4-2/h5-7,11H,3-4H2,1-2H3,(H2,12,13)/b6-5?,8-7+,11-9+
InChIKeyOTENZXHSTCIIEJ-WVLBEONNSA-N
XLogP1.79
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

2-Oxobenzimidazole-4-carboxamide;propane
CID 66896601
6-imino-N-methylcyclohexa-1,3-diene-1-carboxamide
CID 69717949
(Z,2E)-2-ethylidene-5-iminohex-3-enamide
CID 87419522
6-Diazocyclohexa-1,3-diene-1-carboxamide
CID 88799550
(Z,2E)-2-ethylidene-3-iminohex-4-enamide
CID 90756731
(2E)-2-(C-ethyl-N-heptan-3-ylcarbonimidoyl)penta-2,4-dienamide
CID 91465047
5-Ethenyl-7-imino-5-methylcyclohepta-1,3-diene-1-carboxamide
CID 123200952
3-Cyclohexa-1,5-dien-1-yl-3-iminopropanamide
CID 123319684
(2E)-2-ethylidene-3-iminopent-4-enamide
CID 123362408
(2E)-4-cyano-2-(C-ethyl-N-methylcarbonimidoyl)penta-2,4-dienamide
CID 123630492
7-Iminocyclohepta-1,5-diene-1-carboxamide
CID 123748950
7-Imino-5-methyl-5-prop-1-en-2-ylcyclohepta-1,3-diene-1-carboxamide
CID 123928470

Frequently Asked Questions

What is the IUPAC name of (2E)-2-propanimidoylhepta-2,4-dienamide?
The IUPAC name of (2E)-2-propanimidoylhepta-2,4-dienamide (CID 123809337) is (2E)-2-propanimidoylhepta-2,4-dienamide.
What is the SMILES notation for (2E)-2-propanimidoylhepta-2,4-dienamide?
The canonical SMILES for (2E)-2-propanimidoylhepta-2,4-dienamide is [H]/N=C(CC)/C(=C\C=CCC)C(N)=O.
What is the InChIKey of (2E)-2-propanimidoylhepta-2,4-dienamide?
The InChIKey is OTENZXHSTCIIEJ-WVLBEONNSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-5-6-7-8(10(12)13)9(11)4-2/h5-7,11H,3-4H2,1-2H3,(H2,12,13)/b6-5?,8-7+,11-9+.
What are the key properties of (2E)-2-propanimidoylhepta-2,4-dienamide?
(2E)-2-propanimidoylhepta-2,4-dienamide has a molecular weight of 180.25 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-propanimidoylhepta-2,4-dienamide is sourced from PubChem (CID 123809337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).