2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile

C11H14N6 — CID 15077390

IUPAC2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile
SMILESC[C@@H](CN(CC#N)CC#N)N(CC#N)CC#N
InChIInChI=1S/C11H14N6/c1-11(17(8-4-14)9-5-15)10-16(6-2-12)7-3-13/h11H,6-10H2,1H3/t11-/m0/s1
InChIKeyPIVMBOCATBGEMW-NSHDSACASA-N
MW230.27 g/mol
LogP0.07
Rot. Bonds7

About 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile

2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile (PubChem CID 15077390) has the molecular formula C11H14N6 and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile
PubChem CID15077390
Molecular FormulaC11H14N6
Molecular Weight230.27 g/mol
Exact Mass230.13
IUPAC Name2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile
SMILESC[C@@H](CN(CC#N)CC#N)N(CC#N)CC#N
InChIInChI=1S/C11H14N6/c1-11(17(8-4-14)9-5-15)10-16(6-2-12)7-3-13/h11H,6-10H2,1H3/t11-/m0/s1
InChIKeyPIVMBOCATBGEMW-NSHDSACASA-N
XLogP0.07
TPSA101.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile (CID 15077390) is 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile is C[C@@H](CN(CC#N)CC#N)N(CC#N)CC#N.
What is the InChIKey of 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile?
The InChIKey is PIVMBOCATBGEMW-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N6/c1-11(17(8-4-14)9-5-15)10-16(6-2-12)7-3-13/h11H,6-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile?
2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile has a molecular weight of 230.27 g/mol, XLogP of 0.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[bis(cyanomethyl)amino]propyl]-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 15077390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).