CID 89194362

C9H10BNO3 — CID 89194362

IUPAC—
SMILES[B]Cc1ccc([N+](=O)[O-])c(C(C)O)c1
InChIInChI=1S/C9H10BNO3/c1-6(12)8-4-7(5-10)2-3-9(8)11(13)14/h2-4,6,12H,5H2,1H3
InChIKeyXOMNKTDVUDPUMV-UHFFFAOYSA-N
MW190.99 g/mol
LogP1.32
Rot. Bonds3

About CID 89194362

CID 89194362 (PubChem CID 89194362) has the molecular formula C9H10BNO3 and a molecular weight of 190.99 g/mol.

Molecular Properties

Compound NameCID 89194362
PubChem CID89194362
Molecular FormulaC9H10BNO3
Molecular Weight190.99 g/mol
Exact Mass191.08
IUPAC Name—
SMILES[B]Cc1ccc([N+](=O)[O-])c(C(C)O)c1
InChIInChI=1S/C9H10BNO3/c1-6(12)8-4-7(5-10)2-3-9(8)11(13)14/h2-4,6,12H,5H2,1H3
InChIKeyXOMNKTDVUDPUMV-UHFFFAOYSA-N
XLogP1.32
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.99
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 155352153
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
ethane;4-(1-hydroxyethyl)-3-nitrophenol
CID 143117944
(1S)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
CID 916121
(1R)-1-(4,5-dimethoxy-2-nitrophenyl)ethanol
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3-(5-chloro-2-nitrophenyl)butan-2-ol
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Frequently Asked Questions

What is the IUPAC name of CID 89194362?
The IUPAC name of CID 89194362 (CID 89194362) is not available.
What is the SMILES notation for CID 89194362?
The canonical SMILES for CID 89194362 is [B]Cc1ccc([N+](=O)[O-])c(C(C)O)c1.
What is the InChIKey of CID 89194362?
The InChIKey is XOMNKTDVUDPUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BNO3/c1-6(12)8-4-7(5-10)2-3-9(8)11(13)14/h2-4,6,12H,5H2,1H3.
What are the key properties of CID 89194362?
CID 89194362 has a molecular weight of 190.99 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89194362 is sourced from PubChem (CID 89194362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).