CID 59736103

C7H12BNO3 — CID 59736103

IUPAC—
SMILES[B]O/N=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)/b9-5+/t6-/m1/s1
InChIKeyGOAAZNASTMBGFC-KCXGFMAWSA-N
MW168.99 g/mol
LogP0.82
Rot. Bonds4

About CID 59736103

CID 59736103 (PubChem CID 59736103) has the molecular formula C7H12BNO3 and a molecular weight of 168.99 g/mol.

Molecular Properties

Compound NameCID 59736103
PubChem CID59736103
Molecular FormulaC7H12BNO3
Molecular Weight168.99 g/mol
Exact Mass169.09
IUPAC Name—
SMILES[B]O/N=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)/b9-5+/t6-/m1/s1
InChIKeyGOAAZNASTMBGFC-KCXGFMAWSA-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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Related Compounds

(2E)-2-(hydroxyimino)isocaproic acid
CID 22846589
3-methyl-4-propan-2-yl-4H-1,2-oxazol-5-one
CID 15724050
(2Z)-2-hydroxyimino-4-methylpentanoic acid
CID 13521177
2-[(2Z)-2-hydroxyiminocyclopropyl]propanoic acid
CID 20537136
2-Ethanimidoyl-3-methylbutanoic acid
CID 53840059
2-(Hydroxyimino)-4-methylpentanoic acid
CID 57358680
2-(Hydroxyimino)-3-methylpentanoic acid
CID 71367181
CID 91185384
CID 91185384
4-Hydroxyimino-2-methylpentanoic acid
CID 151122937
(2Z)-2-hydroxyimino-3-methylpentanoic acid
CID 14389739
(2E)-2-hydroxyimino-3-methylpentanoic acid
CID 14389740
3-Ethoxyimino-2-ethylbutanoic acid
CID 54416647

Frequently Asked Questions

What is the IUPAC name of CID 59736103?
The IUPAC name of CID 59736103 (CID 59736103) is not available.
What is the SMILES notation for CID 59736103?
The canonical SMILES for CID 59736103 is [B]O/N=C(\C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of CID 59736103?
The InChIKey is GOAAZNASTMBGFC-KCXGFMAWSA-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)/b9-5+/t6-/m1/s1.
What are the key properties of CID 59736103?
CID 59736103 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 59736103 is sourced from PubChem (CID 59736103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).