3,3a-dihydro-2,1-benzoxaborole-3-carboxamide

C8H8BNO2 — CID 174053071

IUPAC3,3a-dihydro-2,1-benzoxaborole-3-carboxamide
SMILESNC(=O)C1OB=C2C=CC=CC21
InChIInChI=1S/C8H8BNO2/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-5,7H,(H2,10,11)
InChIKeyRSZWPBTVNLVFOX-UHFFFAOYSA-N
MW160.97 g/mol
LogP-0.60
Rot. Bonds1

About 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide

3,3a-dihydro-2,1-benzoxaborole-3-carboxamide (PubChem CID 174053071) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol. Its IUPAC name is 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide.

Molecular Properties

Compound Name3,3a-dihydro-2,1-benzoxaborole-3-carboxamide
PubChem CID174053071
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Name3,3a-dihydro-2,1-benzoxaborole-3-carboxamide
SMILESNC(=O)C1OB=C2C=CC=CC21
InChIInChI=1S/C8H8BNO2/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-5,7H,(H2,10,11)
InChIKeyRSZWPBTVNLVFOX-UHFFFAOYSA-N
XLogP-0.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide?
The IUPAC name of 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide (CID 174053071) is 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide.
What is the SMILES notation for 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide?
The canonical SMILES for 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide is NC(=O)C1OB=C2C=CC=CC21.
What is the InChIKey of 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide?
The InChIKey is RSZWPBTVNLVFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c10-8(11)7-5-3-1-2-4-6(5)9-12-7/h1-5,7H,(H2,10,11).
What are the key properties of 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide?
3,3a-dihydro-2,1-benzoxaborole-3-carboxamide has a molecular weight of 160.97 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3a-dihydro-2,1-benzoxaborole-3-carboxamide is sourced from PubChem (CID 174053071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).