(E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile

C6H7N3 — CID 123365352

IUPAC(E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C/N(C)C
InChIInChI=1S/C6H7N3/c1-8-6(4-7)5-9(2)3/h5H,2-3H3/b6-5+
InChIKeySTEGUKUMVCUSDK-AATRIKPKSA-N
MW121.14 g/mol
LogP0.83
Rot. Bonds1

About (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile

(E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile (PubChem CID 123365352) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile
PubChem CID123365352
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name(E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile
SMILES[C-]#[N+]/C(C#N)=C/N(C)C
InChIInChI=1S/C6H7N3/c1-8-6(4-7)5-9(2)3/h5H,2-3H3/b6-5+
InChIKeySTEGUKUMVCUSDK-AATRIKPKSA-N
XLogP0.83
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile?
The IUPAC name of (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile (CID 123365352) is (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile is [C-]#[N+]/C(C#N)=C/N(C)C.
What is the InChIKey of (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile?
The InChIKey is STEGUKUMVCUSDK-AATRIKPKSA-N. The full InChI is InChI=1S/C6H7N3/c1-8-6(4-7)5-9(2)3/h5H,2-3H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile?
(E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile has a molecular weight of 121.14 g/mol, XLogP of 0.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 123365352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).