(3-carboxy-4-iminobut-2-en-2-yl)-methylazanium

C6H11N2O2+ — CID 153124998

IUPAC(3-carboxy-4-iminobut-2-en-2-yl)-methylazanium
SMILES[H]/N=C/C(C(=O)O)=C(C)[NH2+]C
InChIInChI=1S/C6H10N2O2/c1-4(8-2)5(3-7)6(9)10/h3,7-8H,1-2H3,(H,9,10)/p+1/b5-4?,7-3+
InChIKeyVVPVVOXSHVICJK-WEJKQIJESA-O
MW143.17 g/mol
LogP-0.81
Rot. Bonds3

About (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium

(3-carboxy-4-iminobut-2-en-2-yl)-methylazanium (PubChem CID 153124998) has the molecular formula C6H11N2O2+ and a molecular weight of 143.17 g/mol. Its IUPAC name is (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium.

Molecular Properties

Compound Name(3-carboxy-4-iminobut-2-en-2-yl)-methylazanium
PubChem CID153124998
Molecular FormulaC6H11N2O2+
Molecular Weight143.17 g/mol
Exact Mass143.08
IUPAC Name(3-carboxy-4-iminobut-2-en-2-yl)-methylazanium
SMILES[H]/N=C/C(C(=O)O)=C(C)[NH2+]C
InChIInChI=1S/C6H10N2O2/c1-4(8-2)5(3-7)6(9)10/h3,7-8H,1-2H3,(H,9,10)/p+1/b5-4?,7-3+
InChIKeyVVPVVOXSHVICJK-WEJKQIJESA-O
XLogP-0.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.17
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium?
The IUPAC name of (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium (CID 153124998) is (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium.
What is the SMILES notation for (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium?
The canonical SMILES for (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium is [H]/N=C/C(C(=O)O)=C(C)[NH2+]C.
What is the InChIKey of (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium?
The InChIKey is VVPVVOXSHVICJK-WEJKQIJESA-O. The full InChI is InChI=1S/C6H10N2O2/c1-4(8-2)5(3-7)6(9)10/h3,7-8H,1-2H3,(H,9,10)/p+1/b5-4?,7-3+.
What are the key properties of (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium?
(3-carboxy-4-iminobut-2-en-2-yl)-methylazanium has a molecular weight of 143.17 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-4-iminobut-2-en-2-yl)-methylazanium is sourced from PubChem (CID 153124998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).