CID 58907251

C10H12BNO3 — CID 58907251

IUPAC—
SMILES[B]C(=O)N1CC2CC=CCC2[C@H]1C(=O)O
InChIInChI=1S/C10H12BNO3/c11-10(15)12-5-6-3-1-2-4-7(6)8(12)9(13)14/h1-2,6-8H,3-5H2,(H,13,14)/t6?,7?,8-/m0/s1
InChIKeyZBDWJYFJWAJHKH-RRQHEKLDSA-N
MW205.02 g/mol
LogP0.63
Rot. Bonds1

About CID 58907251

CID 58907251 (PubChem CID 58907251) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol.

Molecular Properties

Compound NameCID 58907251
PubChem CID58907251
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Name—
SMILES[B]C(=O)N1CC2CC=CCC2[C@H]1C(=O)O
InChIInChI=1S/C10H12BNO3/c11-10(15)12-5-6-3-1-2-4-7(6)8(12)9(13)14/h1-2,6-8H,3-5H2,(H,13,14)/t6?,7?,8-/m0/s1
InChIKeyZBDWJYFJWAJHKH-RRQHEKLDSA-N
XLogP0.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58907251?
The IUPAC name of CID 58907251 (CID 58907251) is not available.
What is the SMILES notation for CID 58907251?
The canonical SMILES for CID 58907251 is [B]C(=O)N1CC2CC=CCC2[C@H]1C(=O)O.
What is the InChIKey of CID 58907251?
The InChIKey is ZBDWJYFJWAJHKH-RRQHEKLDSA-N. The full InChI is InChI=1S/C10H12BNO3/c11-10(15)12-5-6-3-1-2-4-7(6)8(12)9(13)14/h1-2,6-8H,3-5H2,(H,13,14)/t6?,7?,8-/m0/s1.
What are the key properties of CID 58907251?
CID 58907251 has a molecular weight of 205.02 g/mol, XLogP of 0.63, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58907251 is sourced from PubChem (CID 58907251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).