[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium

C9H14N3O2+ — CID 143480823

IUPAC[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C(N)=C(\C=[NH+]\CC(C)=O)C(N)=O
InChIInChI=1S/C9H13N3O2/c1-3-8(10)7(9(11)14)5-12-4-6(2)13/h3,5H,1,4,10H2,2H3,(H2,11,14)/p+1/b8-7-,12-5+
InChIKeySTQVWVSDRUXXCS-KRMQVSRUSA-O
MW196.23 g/mol
LogP-2.39
Rot. Bonds5

About [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium

[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium (PubChem CID 143480823) has the molecular formula C9H14N3O2+ and a molecular weight of 196.23 g/mol. Its IUPAC name is [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium.

Molecular Properties

Compound Name[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
PubChem CID143480823
Molecular FormulaC9H14N3O2+
Molecular Weight196.23 g/mol
Exact Mass196.11
IUPAC Name[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
SMILESC=C/C(N)=C(\C=[NH+]\CC(C)=O)C(N)=O
InChIInChI=1S/C9H13N3O2/c1-3-8(10)7(9(11)14)5-12-4-6(2)13/h3,5H,1,4,10H2,2H3,(H2,11,14)/p+1/b8-7-,12-5+
InChIKeySTQVWVSDRUXXCS-KRMQVSRUSA-O
XLogP-2.39
TPSA100.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 5-2.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

[(2E)-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 143480865
(4Z)-5-amino-4-ethenylhepta-4,6-dien-3-one
CID 156794356
(213C)pent-4-en-2-one
CID 173180315
dihydroxy(oxo)silane;pent-4-en-2-one
CID 88814278
acetic acid;(3Z)-4-aminohexa-1,3,5-trien-3-ol
CID 142913066
[(2E)-3-[(E)-2-ethenyl-4-(2-oxopropylazaniumylidene)but-2-enoyl]oxycarbonylpenta-2,4-dienylidene]-(2-oxopropyl)azanium
CID 145339205
acetamide;prop-2-enamide
CID 158566181
2-(hydroxymethyl)prop-2-enamide;bis(propan-2-one);prop-2-enamide
CID 18690297
calcium;hydride;pent-4-en-2-one
CID 174750875
butan-2-one;prop-2-enyl acetate
CID 118347758
penta-1,4-dien-3-one;urea
CID 88518142
(3Z,5Z)-4-prop-1-en-2-ylhepta-1,3,5-trien-3-amine
CID 155176361

Frequently Asked Questions

What is the IUPAC name of [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The IUPAC name of [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium (CID 143480823) is [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium.
What is the SMILES notation for [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The canonical SMILES for [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium is C=C/C(N)=C(\C=[NH+]\CC(C)=O)C(N)=O.
What is the InChIKey of [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
The InChIKey is STQVWVSDRUXXCS-KRMQVSRUSA-O. The full InChI is InChI=1S/C9H13N3O2/c1-3-8(10)7(9(11)14)5-12-4-6(2)13/h3,5H,1,4,10H2,2H3,(H2,11,14)/p+1/b8-7-,12-5+.
What are the key properties of [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium?
[(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium has a molecular weight of 196.23 g/mol, XLogP of -2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3-amino-2-carbamoylpenta-2,4-dienylidene]-(2-oxopropyl)azanium is sourced from PubChem (CID 143480823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).