1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium

C11H17N2O2+ — CID 88913171

IUPAC1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium
SMILESC=C/C=C\[N+](=C(/C)N)C(C(C)=O)C(C)=O
InChIInChI=1S/C11H16N2O2/c1-5-6-7-13(10(4)12)11(8(2)14)9(3)15/h5-7,11-12H,1H2,2-4H3/p+1/b7-6-
InChIKeyCIVAWJMLASFSHK-SREVYHEPSA-O
MW209.27 g/mol
LogP0.62
Rot. Bonds5

About 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium

1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium (PubChem CID 88913171) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium.

Molecular Properties

Compound Name1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium
PubChem CID88913171
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium
SMILESC=C/C=C\[N+](=C(/C)N)C(C(C)=O)C(C)=O
InChIInChI=1S/C11H16N2O2/c1-5-6-7-13(10(4)12)11(8(2)14)9(3)15/h5-7,11-12H,1H2,2-4H3/p+1/b7-6-
InChIKeyCIVAWJMLASFSHK-SREVYHEPSA-O
XLogP0.62
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

carbamoyl (2E,4E)-2-methylhepta-2,4,6-trieneperoxoate
CID 142683582
ethane;(2Z)-penta-2,4-dienamide
CID 143902044
3-penta-2,4-dienylpentane-2,4-dione
CID 539300
acetamide;prop-2-enamide
CID 158566181
sodium;prop-2-enamide;acetate
CID 87656488
acetyl chloride;penta-1,3-diene
CID 175604931
2-acetyloxyethyl acetate;buta-1,3-diene
CID 87510767
buta-1,3-diene;2,3-dimethylbut-2-enedioic acid
CID 173437060
tetrasodium;acetic acid;ethenamine;hydride
CID 173162243
(5E)-octa-5,7-dienamide
CID 15011834
(2E,4E,5Z)-4-ethylideneocta-2,5,7-trienamide
CID 118357992
(4E,6Z)-2-amino-4-methylnona-4,6,8-trienoic acid;bromomethane
CID 142823781

Frequently Asked Questions

What is the IUPAC name of 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium?
The IUPAC name of 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium (CID 88913171) is 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium.
What is the SMILES notation for 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium?
The canonical SMILES for 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium is C=C/C=C\[N+](=C(/C)N)C(C(C)=O)C(C)=O.
What is the InChIKey of 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium?
The InChIKey is CIVAWJMLASFSHK-SREVYHEPSA-O. The full InChI is InChI=1S/C11H16N2O2/c1-5-6-7-13(10(4)12)11(8(2)14)9(3)15/h5-7,11-12H,1H2,2-4H3/p+1/b7-6-.
What are the key properties of 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium?
1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium has a molecular weight of 209.27 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminoethylidene-[(1Z)-buta-1,3-dienyl]-(2,4-dioxopentan-3-yl)azanium is sourced from PubChem (CID 88913171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).