benzyl(cyano)cyanamide

C9H7N3 — CID 151460477

IUPACbenzyl(cyano)cyanamide
SMILESN#CN(C#N)Cc1ccccc1
InChIInChI=1S/C9H7N3/c10-7-12(8-11)6-9-4-2-1-3-5-9/h1-5H,6H2
InChIKeyPIINJYURPIBBBJ-UHFFFAOYSA-N
MW157.18 g/mol
LogP1.45
Rot. Bonds2

About benzyl(cyano)cyanamide

benzyl(cyano)cyanamide (PubChem CID 151460477) has the molecular formula C9H7N3 and a molecular weight of 157.18 g/mol. Its IUPAC name is benzyl(cyano)cyanamide.

Molecular Properties

Compound Namebenzyl(cyano)cyanamide
PubChem CID151460477
Molecular FormulaC9H7N3
Molecular Weight157.18 g/mol
Exact Mass157.06
IUPAC Namebenzyl(cyano)cyanamide
SMILESN#CN(C#N)Cc1ccccc1
InChIInChI=1S/C9H7N3/c10-7-12(8-11)6-9-4-2-1-3-5-9/h1-5H,6H2
InChIKeyPIINJYURPIBBBJ-UHFFFAOYSA-N
XLogP1.45
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.18
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl(trimethylsilylmethyl)amino]acetonitrile
CID 560960
1-phenyl-N,N-bis(trimethylsilyl)methanamine
CID 616728
benzylbenzene;thiocyanic acid
CID 172833701
benzylbenzene;N,N-dicyanoformamide
CID 161496602
1-benzyl-1-cyano-2,3-dimethylguanidine
CID 138679330
N-benzyl-N-methanidyl-1-phenylmethanamine
CID 20756684
2-(dibenzylamino)benzonitrile
CID 83779732
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
1-[benzyl(trimethylsilyl)amino]cyclohexane-1-carbonitrile
CID 71444781
N-benzyl-1-phenyl-N-silylmethanamine
CID 173404902
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
N,N-dibenzyl-cyanophosphonamidic acid
CID 70187958

Frequently Asked Questions

What is the IUPAC name of benzyl(cyano)cyanamide?
The IUPAC name of benzyl(cyano)cyanamide (CID 151460477) is benzyl(cyano)cyanamide.
What is the SMILES notation for benzyl(cyano)cyanamide?
The canonical SMILES for benzyl(cyano)cyanamide is N#CN(C#N)Cc1ccccc1.
What is the InChIKey of benzyl(cyano)cyanamide?
The InChIKey is PIINJYURPIBBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3/c10-7-12(8-11)6-9-4-2-1-3-5-9/h1-5H,6H2.
What are the key properties of benzyl(cyano)cyanamide?
benzyl(cyano)cyanamide has a molecular weight of 157.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(cyano)cyanamide is sourced from PubChem (CID 151460477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).