(1-amino-3-ethoxy-3-oxopropylidene)azanium

C5H11N2O2+ — CID 6346813

IUPAC(1-amino-3-ethoxy-3-oxopropylidene)azanium
SMILESCCOC(=O)CC(N)=[NH2+]
InChIInChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7)/p+1
InChIKeyHSDKTLKBDJXJQU-UHFFFAOYSA-O
MW131.16 g/mol
LogP-1.94
Rot. Bonds3

About (1-amino-3-ethoxy-3-oxopropylidene)azanium

(1-amino-3-ethoxy-3-oxopropylidene)azanium (PubChem CID 6346813) has the molecular formula C5H11N2O2+ and a molecular weight of 131.16 g/mol. Its IUPAC name is (1-amino-3-ethoxy-3-oxopropylidene)azanium.

Molecular Properties

Compound Name(1-amino-3-ethoxy-3-oxopropylidene)azanium
PubChem CID6346813
Molecular FormulaC5H11N2O2+
Molecular Weight131.16 g/mol
Exact Mass131.08
IUPAC Name(1-amino-3-ethoxy-3-oxopropylidene)azanium
SMILESCCOC(=O)CC(N)=[NH2+]
InChIInChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7)/p+1
InChIKeyHSDKTLKBDJXJQU-UHFFFAOYSA-O
XLogP-1.94
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.16
LogP ≤ 5-1.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Carbamimidoyl-acetic acid ethyl ester
CID 4599837
Ethyl 2-carbamimidoylacetate hydrochloride
CID 15555354
(N-Hydroxycarbamimidoyl)-acetic acid ethyl ester
CID 4461118
Methyl carbamimidoyl acetate
CID 12716915
(1-Amino-3-methoxy-3-oxopropylidene)azanium chloride
CID 135078595
Ethyl 3-(hydroxyamino)-3-iminopropanoate
CID 42614171
2,2,2-Trifluoroethyl 3-amino-3-iminopropanoate
CID 142577922
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
CID 142577927
Ethyl 3-amino-3-hydrazinylidenepropanoate
CID 4088777
ethyl (3E)-3-amino-3-hydroxyiminopropanoate
CID 6116096
ethyl (3Z)-3-amino-3-hydrazinylidenepropanoate
CID 9646276
Amidinoacetic acid n-propyl ester
CID 12391078

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-ethoxy-3-oxopropylidene)azanium?
The IUPAC name of (1-amino-3-ethoxy-3-oxopropylidene)azanium (CID 6346813) is (1-amino-3-ethoxy-3-oxopropylidene)azanium.
What is the SMILES notation for (1-amino-3-ethoxy-3-oxopropylidene)azanium?
The canonical SMILES for (1-amino-3-ethoxy-3-oxopropylidene)azanium is CCOC(=O)CC(N)=[NH2+].
What is the InChIKey of (1-amino-3-ethoxy-3-oxopropylidene)azanium?
The InChIKey is HSDKTLKBDJXJQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H10N2O2/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H3,6,7)/p+1.
What are the key properties of (1-amino-3-ethoxy-3-oxopropylidene)azanium?
(1-amino-3-ethoxy-3-oxopropylidene)azanium has a molecular weight of 131.16 g/mol, XLogP of -1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-ethoxy-3-oxopropylidene)azanium is sourced from PubChem (CID 6346813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).