[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium

C9H13N2O2+ — CID 143480865

IUPAC[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C=C(\C=[NH+]\CC(C)=O)C(N)=O
InChIInChI=1S/C9H12N2O2/c1-3-4-8(9(10)13)6-11-5-7(2)12/h3-4,6H,1,5H2,2H3,(H2,10,13)/p+1/b8-4+,11-6+
InChIKeyYJEXSZAPKHKAPA-QAGITQMBSA-O
MW181.21 g/mol
LogP-1.68
Rot. Bonds5

About [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium

[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium (PubChem CID 143480865) has the molecular formula C9H13N2O2+ and a molecular weight of 181.21 g/mol. Its IUPAC name is [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium.

Molecular Properties

Compound Name[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
PubChem CID143480865
Molecular FormulaC9H13N2O2+
Molecular Weight181.21 g/mol
Exact Mass181.10
IUPAC Name[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C=C(\C=[NH+]\CC(C)=O)C(N)=O
InChIInChI=1S/C9H12N2O2/c1-3-4-8(9(10)13)6-11-5-7(2)12/h3-4,6H,1,5H2,2H3,(H2,10,13)/p+1/b8-4+,11-6+
InChIKeyYJEXSZAPKHKAPA-QAGITQMBSA-O
XLogP-1.68
TPSA74.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-1.68
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

[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480823
(2E)-2-(methyliminomethyl)penta-2,4-dienamide
CID 143715674
[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 145339205
(2Z)-2-aminopenta-2,4-dienamide
CID 88558803
2-[(2E)-penta-2,4-dien-2-yl]oxyacetic acid
CID 171093400
(2E)-penta-2,4-dien-2-amine;propane
CID 143277472
(213C)pent-4-en-2-one
CID 173180315
(2E,4E)-2-ethenyl-5-methylnona-2,4-dienamide
CID 89153831
ethane;(2Z)-2-(methylideneamino)penta-2,4-dienamide
CID 144623229
2-methylprop-2-enamide;prop-2-en-1-ol
CID 174804195
acetic acid;buta-1,3-diene-1,1-diol
CID 174422990
ethenol;2-methylprop-2-enamide
CID 87880771

Frequently Asked Questions

What is the IUPAC name of [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The IUPAC name of [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium (CID 143480865) is [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium.
What is the SMILES notation for [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The canonical SMILES for [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium is C=C/C=C(\C=[NH+]\CC(C)=O)C(N)=O.
What is the InChIKey of [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The InChIKey is YJEXSZAPKHKAPA-QAGITQMBSA-O. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-8(9(10)13)6-11-5-7(2)12/h3-4,6H,1,5H2,2H3,(H2,10,13)/p+1/b8-4+,11-6+.
What are the key properties of [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium has a molecular weight of 181.21 g/mol, XLogP of -1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium is sourced from PubChem (CID 143480865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).