CID 91185384

C7H12BNO3 — CID 91185384

IUPAC—
SMILES[B]ON=C(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H12BNO3/c1-4(2)6(7(10)11)5(3)9-12-8/h4,6H,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyGOAAZNASTMBGFC-ZCFIWIBFSA-N
MW168.99 g/mol
LogP0.82
Rot. Bonds4

About CID 91185384

CID 91185384 (PubChem CID 91185384) has the molecular formula C7H12BNO3 and a molecular weight of 168.99 g/mol.

Molecular Properties

Compound NameCID 91185384
PubChem CID91185384
Molecular FormulaC7H12BNO3
Molecular Weight168.99 g/mol
Exact Mass169.09
IUPAC Name—
SMILES[B]ON=C(C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C7H12BNO3/c1-4(2)6(7(10)11)5(3)9-12-8/h4,6H,1-3H3,(H,10,11)/t6-/m1/s1
InChIKeyGOAAZNASTMBGFC-ZCFIWIBFSA-N
XLogP0.82
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.99
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_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 CID 91185384?
The IUPAC name of CID 91185384 (CID 91185384) is not available.
What is the SMILES notation for CID 91185384?
The canonical SMILES for CID 91185384 is [B]ON=C(C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of CID 91185384?
The InChIKey is GOAAZNASTMBGFC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12BNO3/c1-4(2)6(7(10)11)5(3)9-12-8/h4,6H,1-3H3,(H,10,11)/t6-/m1/s1.
What are the key properties of CID 91185384?
CID 91185384 has a molecular weight of 168.99 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91185384 is sourced from PubChem (CID 91185384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).