CID 153008841

C6H4BNO3 — CID 153008841

IUPAC—
SMILES[B]Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H4BNO3/c7-11-6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKeyJTARTSMXYRGJES-UHFFFAOYSA-N
MW148.91 g/mol
LogP1.06
Rot. Bonds2

About CID 153008841

CID 153008841 (PubChem CID 153008841) has the molecular formula C6H4BNO3 and a molecular weight of 148.91 g/mol.

Molecular Properties

Compound NameCID 153008841
PubChem CID153008841
Molecular FormulaC6H4BNO3
Molecular Weight148.91 g/mol
Exact Mass149.03
IUPAC Name—
SMILES[B]Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C6H4BNO3/c7-11-6-3-1-5(2-4-6)8(9)10/h1-4H
InChIKeyJTARTSMXYRGJES-UHFFFAOYSA-N
XLogP1.06
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.91
LogP ≤ 51.06
H-Bond Donors ≤ 50
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

(4-nitrophenyl) phosphate
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CID 70832943
1-(iodomethoxy)-4-nitrobenzene
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CID 59711141
CID 59711141
N'-hydroxy-2-(4-nitrophenoxy)ethanimidamide
CID 17052821
CID 174317395
CID 174317395
1-[bromo-(4-nitrophenoxy)phosphoryl]oxy-4-nitrobenzene
CID 88777359
sodium (4-nitrophenyl) carbonate
CID 172808838
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
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Frequently Asked Questions

What is the IUPAC name of CID 153008841?
The IUPAC name of CID 153008841 (CID 153008841) is not available.
What is the SMILES notation for CID 153008841?
The canonical SMILES for CID 153008841 is [B]Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of CID 153008841?
The InChIKey is JTARTSMXYRGJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BNO3/c7-11-6-3-1-5(2-4-6)8(9)10/h1-4H.
What are the key properties of CID 153008841?
CID 153008841 has a molecular weight of 148.91 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153008841 is sourced from PubChem (CID 153008841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).