(3-amino-1-carboxybut-2-enylidene)-methylazanium

C6H11N2O2+ — CID 163751548

IUPAC(3-amino-1-carboxybut-2-enylidene)-methylazanium
SMILESC/[NH+]=C(\C=C(C)N)C(=O)O
InChIInChI=1S/C6H10N2O2/c1-4(7)3-5(8-2)6(9)10/h3H,7H2,1-2H3,(H,9,10)/p+1/b4-3?,8-5+
InChIKeyFBRQUYJIWJCFBF-JKAWOYHNSA-O
MW143.17 g/mol
LogP-1.92
Rot. Bonds2

About (3-amino-1-carboxybut-2-enylidene)-methylazanium

(3-amino-1-carboxybut-2-enylidene)-methylazanium (PubChem CID 163751548) has the molecular formula C6H11N2O2+ and a molecular weight of 143.17 g/mol. Its IUPAC name is (3-amino-1-carboxybut-2-enylidene)-methylazanium.

Molecular Properties

Compound Name(3-amino-1-carboxybut-2-enylidene)-methylazanium
PubChem CID163751548
Molecular FormulaC6H11N2O2+
Molecular Weight143.17 g/mol
Exact Mass143.08
IUPAC Name(3-amino-1-carboxybut-2-enylidene)-methylazanium
SMILESC/[NH+]=C(\C=C(C)N)C(=O)O
InChIInChI=1S/C6H10N2O2/c1-4(7)3-5(8-2)6(9)10/h3H,7H2,1-2H3,(H,9,10)/p+1/b4-3?,8-5+
InChIKeyFBRQUYJIWJCFBF-JKAWOYHNSA-O
XLogP-1.92
TPSA77.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-amino-1-carboxybut-2-enylidene)-methylazanium?
The IUPAC name of (3-amino-1-carboxybut-2-enylidene)-methylazanium (CID 163751548) is (3-amino-1-carboxybut-2-enylidene)-methylazanium.
What is the SMILES notation for (3-amino-1-carboxybut-2-enylidene)-methylazanium?
The canonical SMILES for (3-amino-1-carboxybut-2-enylidene)-methylazanium is C/[NH+]=C(\C=C(C)N)C(=O)O.
What is the InChIKey of (3-amino-1-carboxybut-2-enylidene)-methylazanium?
The InChIKey is FBRQUYJIWJCFBF-JKAWOYHNSA-O. The full InChI is InChI=1S/C6H10N2O2/c1-4(7)3-5(8-2)6(9)10/h3H,7H2,1-2H3,(H,9,10)/p+1/b4-3?,8-5+.
What are the key properties of (3-amino-1-carboxybut-2-enylidene)-methylazanium?
(3-amino-1-carboxybut-2-enylidene)-methylazanium has a molecular weight of 143.17 g/mol, XLogP of -1.92, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-1-carboxybut-2-enylidene)-methylazanium is sourced from PubChem (CID 163751548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).