cyanomethylcyanamide

C3H3N3 — CID 154221989

IUPACcyanomethylcyanamide
SMILESN#CCNC#N
InChIInChI=1S/C3H3N3/c4-1-2-6-3-5/h6H,2H2
InChIKeyYWYQSLPTKNVYDN-UHFFFAOYSA-N
MW81.08 g/mol
LogP-0.42
Rot. Bonds1

About cyanomethylcyanamide

cyanomethylcyanamide (PubChem CID 154221989) has the molecular formula C3H3N3 and a molecular weight of 81.08 g/mol. Its IUPAC name is cyanomethylcyanamide.

Molecular Properties

Compound Namecyanomethylcyanamide
PubChem CID154221989
Molecular FormulaC3H3N3
Molecular Weight81.08 g/mol
Exact Mass81.03
IUPAC Namecyanomethylcyanamide
SMILESN#CCNC#N
InChIInChI=1S/C3H3N3/c4-1-2-6-3-5/h6H,2H2
InChIKeyYWYQSLPTKNVYDN-UHFFFAOYSA-N
XLogP-0.42
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.08
LogP ≤ 5-0.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropylcyanamide
CID 21399032
(3-amino-3-methylbutyl)cyanamide
CID 57302490
[(2S)-2-hydroxypropyl]cyanamide
CID 107857236
4-methoxybutylcyanamide
CID 62483086
(4-hydroxy-2,2-dimethylbutyl)cyanamide
CID 106146768
3-(methylamino)propylcyanamide
CID 153177129
2-(aminomethylamino)acetonitrile
CID 54405021
cyanophosphanium
CID 23594344
3-methylsulfanylpropylcyanamide
CID 63965821
2-piperidin-1-ylpropylcyanamide
CID 62483292
methoxycyanamide
CID 15221623
2-(propylamino)acetonitrile;hydrochloride
CID 22259889

Frequently Asked Questions

What is the IUPAC name of cyanomethylcyanamide?
The IUPAC name of cyanomethylcyanamide (CID 154221989) is cyanomethylcyanamide.
What is the SMILES notation for cyanomethylcyanamide?
The canonical SMILES for cyanomethylcyanamide is N#CCNC#N.
What is the InChIKey of cyanomethylcyanamide?
The InChIKey is YWYQSLPTKNVYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3/c4-1-2-6-3-5/h6H,2H2.
What are the key properties of cyanomethylcyanamide?
cyanomethylcyanamide has a molecular weight of 81.08 g/mol, XLogP of -0.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethylcyanamide is sourced from PubChem (CID 154221989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).