(2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide

C12H17ClN4O — CID 142915819

IUPAC(2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide
SMILESC=C/C(=C\C=C/C)C(=O)NN/C(N)=C/C=C(\N)Cl
InChIInChI=1S/C12H17ClN4O/c1-3-5-6-9(4-2)12(18)17-16-11(15)8-7-10(13)14/h3-8,16H,2,14-15H2,1H3,(H,17,18)/b5-3-,9-6+,10-7-,11-8+
InChIKeyASTIORKLPOLEMH-JENMAGSJSA-N
MW268.75 g/mol
LogP1.13
Rot. Bonds6

About (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide

(2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide (PubChem CID 142915819) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide.

Molecular Properties

Compound Name(2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide
PubChem CID142915819
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name(2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide
SMILESC=C/C(=C\C=C/C)C(=O)NN/C(N)=C/C=C(\N)Cl
InChIInChI=1S/C12H17ClN4O/c1-3-5-6-9(4-2)12(18)17-16-11(15)8-7-10(13)14/h3-8,16H,2,14-15H2,1H3,(H,17,18)/b5-3-,9-6+,10-7-,11-8+
InChIKeyASTIORKLPOLEMH-JENMAGSJSA-N
XLogP1.13
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-5-amino-5-chloro-2-ethenylpenta-2,4-dienoyl chloride
CID 89265200
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride
CID 176964129
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
(2Z,4E)-2,5-diamino-5-chloro-N-methylpenta-2,4-dienamide
CID 178150946
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
CID 145079056
(2E,4Z)-2-ethenyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]hexa-2,4-dienamide
CID 178161878
(3Z,5E,6E,8Z)-6-ethenyl-5-ethylidenedeca-1,3,6,8-tetraene
CID 142285656
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
N,N-diethylacetamide;(2E,4Z)-2-ethenyl-N,N-diethylhexa-2,4-dienamide
CID 145125978
(2E,4Z)-2-[(E)-3-aminoprop-1-enyl]hexa-2,4-dienamide
CID 166872953
(3E,5E,6Z,8Z)-3,5-di(ethylidene)deca-1,6,8-trien-4-one
CID 135157772

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide?
The IUPAC name of (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide (CID 142915819) is (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide.
What is the SMILES notation for (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide?
The canonical SMILES for (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide is C=C/C(=C\C=C/C)C(=O)NN/C(N)=C/C=C(\N)Cl.
What is the InChIKey of (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide?
The InChIKey is ASTIORKLPOLEMH-JENMAGSJSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-3-5-6-9(4-2)12(18)17-16-11(15)8-7-10(13)14/h3-8,16H,2,14-15H2,1H3,(H,17,18)/b5-3-,9-6+,10-7-,11-8+.
What are the key properties of (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide?
(2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide has a molecular weight of 268.75 g/mol, XLogP of 1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-N'-[(1E,3E)-1,4-diamino-4-chlorobuta-1,3-dienyl]-2-ethenylhexa-2,4-dienehydrazide is sourced from PubChem (CID 142915819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).