CID 154541969

C8H6AlN3O — CID 154541969

IUPAC—
SMILESN#CNC(=N[Al])Oc1ccccc1
InChIInChI=1S/C8H6N3O.Al/c9-6-11-8(10)12-7-4-2-1-3-5-7;/h1-5H,(H-,10,11);/q-1;+1
InChIKeyBYLDBDZEWZBHLG-UHFFFAOYSA-N
MW187.14 g/mol
LogP0.58
Rot. Bonds1

About CID 154541969

CID 154541969 (PubChem CID 154541969) has the molecular formula C8H6AlN3O and a molecular weight of 187.14 g/mol.

Molecular Properties

Compound NameCID 154541969
PubChem CID154541969
Molecular FormulaC8H6AlN3O
Molecular Weight187.14 g/mol
Exact Mass187.03
IUPAC Name—
SMILESN#CNC(=N[Al])Oc1ccccc1
InChIInChI=1S/C8H6N3O.Al/c9-6-11-8(10)12-7-4-2-1-3-5-7;/h1-5H,(H-,10,11);/q-1;+1
InChIKeyBYLDBDZEWZBHLG-UHFFFAOYSA-N
XLogP0.58
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.14
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

phenyl N-cyano-N'-methylcarbamimidate
CID 13186920
phenyl N-cyano-N'-cyclopropylcarbamimidate
CID 124707135
phenyl N'-butyl-N-cyanocarbamimidate
CID 139603444
phenyl N-cyano-N'-(1-phenylpropyl)carbamimidate
CID 20811768
phenyl N-cyano-N'-(3-hydroxyphenyl)carbamimidate
CID 88974406
phenyl N-cyano-N'-pyridazin-4-ylcarbamimidate
CID 142280901
4-methylaniline;phenyl N-cyano-N'-(4-methylphenyl)carbamimidate
CID 158727827
phenyl N-cyano-N'-(6-methylheptan-2-yl)carbamimidate
CID 23111602
phenyl N-cyano-N'-(5-methyl-1H-pyrazol-3-yl)carbamimidate
CID 59689620
phenyl N-cyano-N'-isoquinolin-6-ylcarbamimidate
CID 138692349
phenyl N-cyano-N'-[2-(pyrrolidin-1-ylmethyl)phenyl]carbamimidate
CID 59689725
phenyl N'-(1,3-benzoxazol-4-yl)-N-cyanocarbamimidate
CID 168895745

Frequently Asked Questions

What is the IUPAC name of CID 154541969?
The IUPAC name of CID 154541969 (CID 154541969) is not available.
What is the SMILES notation for CID 154541969?
The canonical SMILES for CID 154541969 is N#CNC(=N[Al])Oc1ccccc1.
What is the InChIKey of CID 154541969?
The InChIKey is BYLDBDZEWZBHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N3O.Al/c9-6-11-8(10)12-7-4-2-1-3-5-7;/h1-5H,(H-,10,11);/q-1;+1.
What are the key properties of CID 154541969?
CID 154541969 has a molecular weight of 187.14 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154541969 is sourced from PubChem (CID 154541969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).