2-(diaminomethylamino)acetonitrile

C3H8N4 — CID 89280207

IUPAC2-(diaminomethylamino)acetonitrile
SMILESN#CCNC(N)N
InChIInChI=1S/C3H8N4/c4-1-2-7-3(5)6/h3,7H,2,5-6H2
InChIKeyZLRVQJRAZPLMKZ-UHFFFAOYSA-N
MW100.12 g/mol
LogP-1.70
Rot. Bonds2

About 2-(diaminomethylamino)acetonitrile

2-(diaminomethylamino)acetonitrile (PubChem CID 89280207) has the molecular formula C3H8N4 and a molecular weight of 100.12 g/mol. Its IUPAC name is 2-(diaminomethylamino)acetonitrile.

Molecular Properties

Compound Name2-(diaminomethylamino)acetonitrile
PubChem CID89280207
Molecular FormulaC3H8N4
Molecular Weight100.12 g/mol
Exact Mass100.07
IUPAC Name2-(diaminomethylamino)acetonitrile
SMILESN#CCNC(N)N
InChIInChI=1S/C3H8N4/c4-1-2-7-3(5)6/h3,7H,2,5-6H2
InChIKeyZLRVQJRAZPLMKZ-UHFFFAOYSA-N
XLogP-1.70
TPSA87.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylamino)acetonitrile?
The IUPAC name of 2-(diaminomethylamino)acetonitrile (CID 89280207) is 2-(diaminomethylamino)acetonitrile.
What is the SMILES notation for 2-(diaminomethylamino)acetonitrile?
The canonical SMILES for 2-(diaminomethylamino)acetonitrile is N#CCNC(N)N.
What is the InChIKey of 2-(diaminomethylamino)acetonitrile?
The InChIKey is ZLRVQJRAZPLMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8N4/c4-1-2-7-3(5)6/h3,7H,2,5-6H2.
What are the key properties of 2-(diaminomethylamino)acetonitrile?
2-(diaminomethylamino)acetonitrile has a molecular weight of 100.12 g/mol, XLogP of -1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylamino)acetonitrile is sourced from PubChem (CID 89280207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).