2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid

C6H13N3O4 — CID 12898271

IUPAC2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
SMILESNCCO.NNC(=O)/C=C\C(=O)O
InChIInChI=1S/C4H6N2O3.C2H7NO/c5-6-3(7)1-2-4(8)9;3-1-2-4/h1-2H,5H2,(H,6,7)(H,8,9);4H,1-3H2/b2-1-;
InChIKeyDFAPRMLPEMDQIB-ODZAUARKSA-N
MW191.19 g/mol
LogP-2.45
Rot. Bonds3

About 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid

2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid (PubChem CID 12898271) has the molecular formula C6H13N3O4 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
PubChem CID12898271
Molecular FormulaC6H13N3O4
Molecular Weight191.19 g/mol
Exact Mass191.09
IUPAC Name2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid
SMILESNCCO.NNC(=O)/C=C\C(=O)O
InChIInChI=1S/C4H6N2O3.C2H7NO/c5-6-3(7)1-2-4(8)9;3-1-2-4/h1-2H,5H2,(H,6,7)(H,8,9);4H,1-3H2/b2-1-;
InChIKeyDFAPRMLPEMDQIB-ODZAUARKSA-N
XLogP-2.45
TPSA138.67 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 5-2.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The IUPAC name of 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid (CID 12898271) is 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The canonical SMILES for 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid is NCCO.NNC(=O)/C=C\C(=O)O.
What is the InChIKey of 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
The InChIKey is DFAPRMLPEMDQIB-ODZAUARKSA-N. The full InChI is InChI=1S/C4H6N2O3.C2H7NO/c5-6-3(7)1-2-4(8)9;3-1-2-4/h1-2H,5H2,(H,6,7)(H,8,9);4H,1-3H2/b2-1-;.
What are the key properties of 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid?
2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid has a molecular weight of 191.19 g/mol, XLogP of -2.45, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;(Z)-4-hydrazinyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 12898271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).