CID 71286710

C15H9BNO4 — CID 71286710

IUPAC—
SMILESN#Cc1ccc(Oc2ccc3c(c2)CO[B]3)cc1C(=O)O
InChIInChI=1S/C15H9BNO4/c17-7-9-1-2-12(6-13(9)15(18)19)21-11-3-4-14-10(5-11)8-20-16-14/h1-6H,8H2,(H,18,19)
InChIKeyXAHJVIIFMKEXNU-UHFFFAOYSA-N
MW278.05 g/mol
LogP1.82
Rot. Bonds3

About CID 71286710

CID 71286710 (PubChem CID 71286710) has the molecular formula C15H9BNO4 and a molecular weight of 278.05 g/mol.

Molecular Properties

Compound NameCID 71286710
PubChem CID71286710
Molecular FormulaC15H9BNO4
Molecular Weight278.05 g/mol
Exact Mass278.06
IUPAC Name—
SMILESN#Cc1ccc(Oc2ccc3c(c2)CO[B]3)cc1C(=O)O
InChIInChI=1S/C15H9BNO4/c17-7-9-1-2-12(6-13(9)15(18)19)21-11-3-4-14-10(5-11)8-20-16-14/h1-6H,8H2,(H,18,19)
InChIKeyXAHJVIIFMKEXNU-UHFFFAOYSA-N
XLogP1.82
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.05
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-cyano-5-(2,4-dichlorophenoxy)benzoic acid
CID 57003483
CID 71286718
CID 71286718
2,4-bis(3,4-dicyanophenoxy)benzoic acid
CID 163338949
2-cyano-5-methylbenzoic acid
CID 66570727
2-(3-bromo-4-cyanophenoxy)benzoic acid
CID 107281295
4-[4-[4-(3,4-dicyanophenoxy)benzoyl]phenoxy]benzene-1,2-dicarbonitrile
CID 2170646
benzene-1,2-diamine;4-(3,4-dicyanophenoxy)benzoic acid
CID 174727909
2-(3-chloro-4-cyanophenoxy)-4-methylbenzoic acid
CID 62944909
4-(5-bromo-2-cyanophenoxy)-2-fluorobenzoic acid
CID 107677496
4-[3,5-bis(3,4-dicyanophenoxy)phenoxy]benzene-1,2-dicarbonitrile
CID 71363047
2-cyano-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 99770705
4-cyanatophthalic acid
CID 139964459

Frequently Asked Questions

What is the IUPAC name of CID 71286710?
The IUPAC name of CID 71286710 (CID 71286710) is not available.
What is the SMILES notation for CID 71286710?
The canonical SMILES for CID 71286710 is N#Cc1ccc(Oc2ccc3c(c2)CO[B]3)cc1C(=O)O.
What is the InChIKey of CID 71286710?
The InChIKey is XAHJVIIFMKEXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BNO4/c17-7-9-1-2-12(6-13(9)15(18)19)21-11-3-4-14-10(5-11)8-20-16-14/h1-6H,8H2,(H,18,19).
What are the key properties of CID 71286710?
CID 71286710 has a molecular weight of 278.05 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71286710 is sourced from PubChem (CID 71286710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).