(1-amino-3-methoxy-3-oxopropylidene)azanium chloride

C4H9ClN2O2 — CID 135078595

IUPAC(1-amino-3-methoxy-3-oxopropylidene)azanium chloride
SMILESCOC(=O)CC(N)=[NH2+].[Cl-]
InChIInChI=1S/C4H8N2O2.ClH/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H3,5,6);1H
InChIKeyVWAMZARUIDDXJJ-UHFFFAOYSA-N
MW152.58 g/mol
LogP-5.33
Rot. Bonds2

About (1-amino-3-methoxy-3-oxopropylidene)azanium chloride

(1-amino-3-methoxy-3-oxopropylidene)azanium chloride (PubChem CID 135078595) has the molecular formula C4H9ClN2O2 and a molecular weight of 152.58 g/mol. Its IUPAC name is (1-amino-3-methoxy-3-oxopropylidene)azanium chloride.

Molecular Properties

Compound Name(1-amino-3-methoxy-3-oxopropylidene)azanium chloride
PubChem CID135078595
Molecular FormulaC4H9ClN2O2
Molecular Weight152.58 g/mol
Exact Mass152.04
IUPAC Name(1-amino-3-methoxy-3-oxopropylidene)azanium chloride
SMILESCOC(=O)CC(N)=[NH2+].[Cl-]
InChIInChI=1S/C4H8N2O2.ClH/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H3,5,6);1H
InChIKeyVWAMZARUIDDXJJ-UHFFFAOYSA-N
XLogP-5.33
TPSA77.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.58
LogP ≤ 5-5.33
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
Methyl carbamimidoyl acetate
CID 12716915
(2-Fluoro-2-methylpropyl) 3-amino-3-iminopropanoate
CID 142577927
Ethyl 3-amino-3-hydrazinylidenepropanoate
CID 4088777
ethyl (3Z)-3-amino-3-hydrazinylidenepropanoate
CID 9646276
Amidinoacetic acid n-propyl ester
CID 12391078
Propyl amidinoacetate hydrochloride
CID 12391079
Amidinoacetic acid isopropyl ester
CID 12391080
Isopropyl amidinoacetate hydrochloride
CID 12391081
2-Methoxyethyl 3-amino-3-iminopropanoate
CID 12716916
Methyl 2-Amidinoacetate Hydrochloride
CID 19988776

Frequently Asked Questions

What is the IUPAC name of (1-amino-3-methoxy-3-oxopropylidene)azanium chloride?
The IUPAC name of (1-amino-3-methoxy-3-oxopropylidene)azanium chloride (CID 135078595) is (1-amino-3-methoxy-3-oxopropylidene)azanium chloride.
What is the SMILES notation for (1-amino-3-methoxy-3-oxopropylidene)azanium chloride?
The canonical SMILES for (1-amino-3-methoxy-3-oxopropylidene)azanium chloride is COC(=O)CC(N)=[NH2+].[Cl-].
What is the InChIKey of (1-amino-3-methoxy-3-oxopropylidene)azanium chloride?
The InChIKey is VWAMZARUIDDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O2.ClH/c1-8-4(7)2-3(5)6;/h2H2,1H3,(H3,5,6);1H.
What are the key properties of (1-amino-3-methoxy-3-oxopropylidene)azanium chloride?
(1-amino-3-methoxy-3-oxopropylidene)azanium chloride has a molecular weight of 152.58 g/mol, XLogP of -5.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-3-methoxy-3-oxopropylidene)azanium chloride is sourced from PubChem (CID 135078595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).