CID 89217446

C5H10BNO2 — CID 89217446

IUPAC—
SMILES[B]CC(O)CC(C)N=O
InChIInChI=1S/C5H10BNO2/c1-4(7-9)2-5(8)3-6/h4-5,8H,2-3H2,1H3
InChIKeyWMKLUCUONORJPP-UHFFFAOYSA-N
MW126.95 g/mol
LogP0.48
Rot. Bonds4

About CID 89217446

CID 89217446 (PubChem CID 89217446) has the molecular formula C5H10BNO2 and a molecular weight of 126.95 g/mol.

Molecular Properties

Compound NameCID 89217446
PubChem CID89217446
Molecular FormulaC5H10BNO2
Molecular Weight126.95 g/mol
Exact Mass127.08
IUPAC Name—
SMILES[B]CC(O)CC(C)N=O
InChIInChI=1S/C5H10BNO2/c1-4(7-9)2-5(8)3-6/h4-5,8H,2-3H2,1H3
InChIKeyWMKLUCUONORJPP-UHFFFAOYSA-N
XLogP0.48
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.95
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dinitrosohexane
CID 54503397
CID 22958281
CID 22958281
N-methyl-3-nitrosobutan-1-amine
CID 88885993
CID 19096454
CID 19096454
(3S)-3-nitrosobutan-2-ol
CID 163745511
3-nitrosobutane-1,2-diol
CID 163873378
2-nitroso-N-propan-2-ylpropan-1-amine
CID 22213580
O-(2-nitrosopropyl)hydroxylamine
CID 121258212
2-nitrosopentan-3-ol
CID 88945091
nitrosomethanediol
CID 142787686
triethyl(2-nitrosopropyl)azanium
CID 91505361
2-(2-nitrosopropylimino)propanoic acid
CID 123808557

Frequently Asked Questions

What is the IUPAC name of CID 89217446?
The IUPAC name of CID 89217446 (CID 89217446) is not available.
What is the SMILES notation for CID 89217446?
The canonical SMILES for CID 89217446 is [B]CC(O)CC(C)N=O.
What is the InChIKey of CID 89217446?
The InChIKey is WMKLUCUONORJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10BNO2/c1-4(7-9)2-5(8)3-6/h4-5,8H,2-3H2,1H3.
What are the key properties of CID 89217446?
CID 89217446 has a molecular weight of 126.95 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89217446 is sourced from PubChem (CID 89217446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).