CID 174036311

C5H10BNO — CID 174036311

IUPAC—
SMILES[B]CO/C(C)=C(/C)N
InChIInChI=1S/C5H10BNO/c1-4(7)5(2)8-3-6/h3,7H2,1-2H3/b5-4-
InChIKeyHJURAFUKRJBIPK-PLNGDYQASA-N
MW110.95 g/mol
LogP0.34
Rot. Bonds2

About CID 174036311

CID 174036311 (PubChem CID 174036311) has the molecular formula C5H10BNO and a molecular weight of 110.95 g/mol.

Molecular Properties

Compound NameCID 174036311
PubChem CID174036311
Molecular FormulaC5H10BNO
Molecular Weight110.95 g/mol
Exact Mass111.09
IUPAC Name—
SMILES[B]CO/C(C)=C(/C)N
InChIInChI=1S/C5H10BNO/c1-4(7)5(2)8-3-6/h3,7H2,1-2H3/b5-4-
InChIKeyHJURAFUKRJBIPK-PLNGDYQASA-N
XLogP0.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.95
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-methoxybut-2-en-2-amine
CID 130248747
(E)-3-ethoxybut-2-en-2-amine
CID 145606847
(Z)-3-ethoxybut-2-en-2-amine
CID 143750764
CID 178682510
CID 178682510

Frequently Asked Questions

What is the IUPAC name of CID 174036311?
The IUPAC name of CID 174036311 (CID 174036311) is not available.
What is the SMILES notation for CID 174036311?
The canonical SMILES for CID 174036311 is [B]CO/C(C)=C(/C)N.
What is the InChIKey of CID 174036311?
The InChIKey is HJURAFUKRJBIPK-PLNGDYQASA-N. The full InChI is InChI=1S/C5H10BNO/c1-4(7)5(2)8-3-6/h3,7H2,1-2H3/b5-4-.
What are the key properties of CID 174036311?
CID 174036311 has a molecular weight of 110.95 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174036311 is sourced from PubChem (CID 174036311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).