1,1-diaminobut-2-en-2-ol

C4H10N2O — CID 141451987

IUPAC1,1-diaminobut-2-en-2-ol
SMILESCC=C(O)C(N)N
InChIInChI=1S/C4H10N2O/c1-2-3(7)4(5)6/h2,4,7H,5-6H2,1H3
InChIKeyOVHZXQHYCLPKLD-UHFFFAOYSA-N
MW102.14 g/mol
LogP-0.31
Rot. Bonds1

About 1,1-diaminobut-2-en-2-ol

1,1-diaminobut-2-en-2-ol (PubChem CID 141451987) has the molecular formula C4H10N2O and a molecular weight of 102.14 g/mol. Its IUPAC name is 1,1-diaminobut-2-en-2-ol.

Molecular Properties

Compound Name1,1-diaminobut-2-en-2-ol
PubChem CID141451987
Molecular FormulaC4H10N2O
Molecular Weight102.14 g/mol
Exact Mass102.08
IUPAC Name1,1-diaminobut-2-en-2-ol
SMILESCC=C(O)C(N)N
InChIInChI=1S/C4H10N2O/c1-2-3(7)4(5)6/h2,4,7H,5-6H2,1H3
InChIKeyOVHZXQHYCLPKLD-UHFFFAOYSA-N
XLogP-0.31
TPSA72.27 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.14
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-diaminobut-2-en-2-ol?
The IUPAC name of 1,1-diaminobut-2-en-2-ol (CID 141451987) is 1,1-diaminobut-2-en-2-ol.
What is the SMILES notation for 1,1-diaminobut-2-en-2-ol?
The canonical SMILES for 1,1-diaminobut-2-en-2-ol is CC=C(O)C(N)N.
What is the InChIKey of 1,1-diaminobut-2-en-2-ol?
The InChIKey is OVHZXQHYCLPKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O/c1-2-3(7)4(5)6/h2,4,7H,5-6H2,1H3.
What are the key properties of 1,1-diaminobut-2-en-2-ol?
1,1-diaminobut-2-en-2-ol has a molecular weight of 102.14 g/mol, XLogP of -0.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diaminobut-2-en-2-ol is sourced from PubChem (CID 141451987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).