CID 89213889

C8H8BNO2 — CID 89213889

IUPAC—
SMILES[B]Cc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BNO2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,5H2,1H3
InChIKeyUIZZJSGVTHNHQM-UHFFFAOYSA-N
MW160.97 g/mol
LogP1.57
Rot. Bonds2

About CID 89213889

CID 89213889 (PubChem CID 89213889) has the molecular formula C8H8BNO2 and a molecular weight of 160.97 g/mol.

Molecular Properties

Compound NameCID 89213889
PubChem CID89213889
Molecular FormulaC8H8BNO2
Molecular Weight160.97 g/mol
Exact Mass161.06
IUPAC Name—
SMILES[B]Cc1ccc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H8BNO2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,5H2,1H3
InChIKeyUIZZJSGVTHNHQM-UHFFFAOYSA-N
XLogP1.57
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.97
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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1,4-dimethyl-2-nitrobenzene
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[fluorooxy-[(4-methyl-2-nitrophenyl)methyl]phosphoryl] hypofluorite
CID 174548246
4-methyl-2-nitrophenolate
CID 6989903
sodium 4-methyl-2-nitrophenolate
CID 12989561
1,2,3,4,5-pentafluoro-6-[(4-methyl-2-nitrophenyl)methoxymethyl]benzene
CID 155580354
[4-(deuteriomethyl)-2-nitrophenyl]methanol
CID 58232059
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
trimethyl-[(4-methyl-2-nitrophenoxy)methyl]silane
CID 56529290
4-methyl-2-[(5-methyl-2-nitrophenyl)methoxymethyl]-1-nitrobenzene
CID 150905300

Frequently Asked Questions

What is the IUPAC name of CID 89213889?
The IUPAC name of CID 89213889 (CID 89213889) is not available.
What is the SMILES notation for CID 89213889?
The canonical SMILES for CID 89213889 is [B]Cc1ccc(C)cc1[N+](=O)[O-].
What is the InChIKey of CID 89213889?
The InChIKey is UIZZJSGVTHNHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BNO2/c1-6-2-3-7(5-9)8(4-6)10(11)12/h2-4H,5H2,1H3.
What are the key properties of CID 89213889?
CID 89213889 has a molecular weight of 160.97 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89213889 is sourced from PubChem (CID 89213889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).