CID 167491210

C8H12BNO7 — CID 167491210

IUPAC—
SMILES[B]N(O)C(=O)C/C=C1/O[C@H](O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C8H12BNO7/c9-10(16)4(11)2-1-3-5(12)6(13)7(14)8(15)17-3/h1,5-8,12-16H,2H2/b3-1+/t5-,6?,7?,8+/m1/s1
InChIKeyRPFMEBHJVJLQFH-YXYRZAJQSA-N
MW245.00 g/mol
LogP-3.01
Rot. Bonds2

About CID 167491210

CID 167491210 (PubChem CID 167491210) has the molecular formula C8H12BNO7 and a molecular weight of 245.00 g/mol.

Molecular Properties

Compound NameCID 167491210
PubChem CID167491210
Molecular FormulaC8H12BNO7
Molecular Weight245.00 g/mol
Exact Mass245.07
IUPAC Name—
SMILES[B]N(O)C(=O)C/C=C1/O[C@H](O)C(O)C(O)[C@@H]1O
InChIInChI=1S/C8H12BNO7/c9-10(16)4(11)2-1-3-5(12)6(13)7(14)8(15)17-3/h1,5-8,12-16H,2H2/b3-1+/t5-,6?,7?,8+/m1/s1
InChIKeyRPFMEBHJVJLQFH-YXYRZAJQSA-N
XLogP-3.01
TPSA130.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 5-3.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2R,3aS,6S,6aR)-3,6-dihydroxy-2-[methoxy(methyl)amino]-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
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Frequently Asked Questions

What is the IUPAC name of CID 167491210?
The IUPAC name of CID 167491210 (CID 167491210) is not available.
What is the SMILES notation for CID 167491210?
The canonical SMILES for CID 167491210 is [B]N(O)C(=O)C/C=C1/O[C@H](O)C(O)C(O)[C@@H]1O.
What is the InChIKey of CID 167491210?
The InChIKey is RPFMEBHJVJLQFH-YXYRZAJQSA-N. The full InChI is InChI=1S/C8H12BNO7/c9-10(16)4(11)2-1-3-5(12)6(13)7(14)8(15)17-3/h1,5-8,12-16H,2H2/b3-1+/t5-,6?,7?,8+/m1/s1.
What are the key properties of CID 167491210?
CID 167491210 has a molecular weight of 245.00 g/mol, XLogP of -3.01, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167491210 is sourced from PubChem (CID 167491210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).