CID 163419344

C5H8BNO3 — CID 163419344

IUPAC—
SMILES[B]C(C=O)C(C)C[N+](=O)[O-]
InChIInChI=1S/C5H8BNO3/c1-4(2-7(9)10)5(6)3-8/h3-5H,2H2,1H3
InChIKeyTXFIPZRAVBBGPN-UHFFFAOYSA-N
MW140.94 g/mol
LogP0.06
Rot. Bonds4

About CID 163419344

CID 163419344 (PubChem CID 163419344) has the molecular formula C5H8BNO3 and a molecular weight of 140.94 g/mol.

Molecular Properties

Compound NameCID 163419344
PubChem CID163419344
Molecular FormulaC5H8BNO3
Molecular Weight140.94 g/mol
Exact Mass141.06
IUPAC Name—
SMILES[B]C(C=O)C(C)C[N+](=O)[O-]
InChIInChI=1S/C5H8BNO3/c1-4(2-7(9)10)5(6)3-8/h3-5H,2H2,1H3
InChIKeyTXFIPZRAVBBGPN-UHFFFAOYSA-N
XLogP0.06
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.94
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 CID 163419344?
The IUPAC name of CID 163419344 (CID 163419344) is not available.
What is the SMILES notation for CID 163419344?
The canonical SMILES for CID 163419344 is [B]C(C=O)C(C)C[N+](=O)[O-].
What is the InChIKey of CID 163419344?
The InChIKey is TXFIPZRAVBBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8BNO3/c1-4(2-7(9)10)5(6)3-8/h3-5H,2H2,1H3.
What are the key properties of CID 163419344?
CID 163419344 has a molecular weight of 140.94 g/mol, XLogP of 0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163419344 is sourced from PubChem (CID 163419344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).