CID 160957814

C7H6BN2O — CID 160957814

IUPAC—
SMILESN#Cc1ccccc1N[B]O
InChIInChI=1S/C7H6BN2O/c9-5-6-3-1-2-4-7(6)10-8-11/h1-4,10-11H
InChIKeyUCXICOSKYSVCKH-UHFFFAOYSA-N
MW144.95 g/mol
LogP0.50
Rot. Bonds2

About CID 160957814

CID 160957814 (PubChem CID 160957814) has the molecular formula C7H6BN2O and a molecular weight of 144.95 g/mol.

Molecular Properties

Compound NameCID 160957814
PubChem CID160957814
Molecular FormulaC7H6BN2O
Molecular Weight144.95 g/mol
Exact Mass145.06
IUPAC Name—
SMILESN#Cc1ccccc1N[B]O
InChIInChI=1S/C7H6BN2O/c9-5-6-3-1-2-4-7(6)10-8-11/h1-4,10-11H
InChIKeyUCXICOSKYSVCKH-UHFFFAOYSA-N
XLogP0.50
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.95
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-cyanophenyl)urea
CID 13155570
1-cyano-2-(sulfinoamino)benzene
CID 68768484
benzene-1,2-dicarbonitrile;dihydrochloride
CID 66675666
azane;benzene-1,2-dicarbonitrile
CID 141338892
benzene-1,2-dicarbonitrile;tetrahydrofluoride
CID 174356358
2-(2-bromoanilino)benzonitrile
CID 28602037
N,N'-bis(2-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970151
(2-cyanoanilino) acetate
CID 87886344
N-(2-cyanophenyl)-3-hydroxypropanamide
CID 43165059
1-(2-cyanophenyl)-3-(2-iodophenyl)urea
CID 108868891
2-[(5-bromopyrimidin-2-yl)amino]benzonitrile
CID 63874554
benzene-1,2-dicarbonitrile;palladium(2+);dichloride
CID 175388598

Frequently Asked Questions

What is the IUPAC name of CID 160957814?
The IUPAC name of CID 160957814 (CID 160957814) is not available.
What is the SMILES notation for CID 160957814?
The canonical SMILES for CID 160957814 is N#Cc1ccccc1N[B]O.
What is the InChIKey of CID 160957814?
The InChIKey is UCXICOSKYSVCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BN2O/c9-5-6-3-1-2-4-7(6)10-8-11/h1-4,10-11H.
What are the key properties of CID 160957814?
CID 160957814 has a molecular weight of 144.95 g/mol, XLogP of 0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160957814 is sourced from PubChem (CID 160957814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).