CID 154661760

C14H12BNO4 — CID 154661760

IUPAC—
SMILES[B]c1ccc(OCc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BNO4/c1-19-12-5-2-10(3-6-12)9-20-14-7-4-11(15)8-13(14)16(17)18/h2-8H,9H2,1H3
InChIKeyNTQTURFZSQILOJ-UHFFFAOYSA-N
MW269.06 g/mol
LogP1.98
Rot. Bonds5

About CID 154661760

CID 154661760 (PubChem CID 154661760) has the molecular formula C14H12BNO4 and a molecular weight of 269.06 g/mol.

Molecular Properties

Compound NameCID 154661760
PubChem CID154661760
Molecular FormulaC14H12BNO4
Molecular Weight269.06 g/mol
Exact Mass269.09
IUPAC Name—
SMILES[B]c1ccc(OCc2ccc(OC)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H12BNO4/c1-19-12-5-2-10(3-6-12)9-20-14-7-4-11(15)8-13(14)16(17)18/h2-8H,9H2,1H3
InChIKeyNTQTURFZSQILOJ-UHFFFAOYSA-N
XLogP1.98
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.06
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
CID 166491033
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
[4-[(3-methoxyphenyl)methoxy]-3-nitrophenyl]methanol
CID 28963761
[2-[(4-methoxyphenyl)methoxy]-5-nitrophenyl]methanol
CID 28964238
4-ethyl-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65490146
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
4-[(3,5-dimethylphenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 60772192

Frequently Asked Questions

What is the IUPAC name of CID 154661760?
The IUPAC name of CID 154661760 (CID 154661760) is not available.
What is the SMILES notation for CID 154661760?
The canonical SMILES for CID 154661760 is [B]c1ccc(OCc2ccc(OC)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of CID 154661760?
The InChIKey is NTQTURFZSQILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BNO4/c1-19-12-5-2-10(3-6-12)9-20-14-7-4-11(15)8-13(14)16(17)18/h2-8H,9H2,1H3.
What are the key properties of CID 154661760?
CID 154661760 has a molecular weight of 269.06 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154661760 is sourced from PubChem (CID 154661760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).