3-imino-2-methylidenebutanenitrile

C5H6N2 — CID 142178499

IUPAC3-imino-2-methylidenebutanenitrile
SMILES[H]/N=C(\C)C(=C)C#N
InChIInChI=1S/C5H6N2/c1-4(3-6)5(2)7/h7H,1H2,2H3/b7-5+
InChIKeyFSZQPZWOAXWBHP-FNORWQNLSA-N
MW94.12 g/mol
LogP1.11
Rot. Bonds1

About 3-imino-2-methylidenebutanenitrile

3-imino-2-methylidenebutanenitrile (PubChem CID 142178499) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 3-imino-2-methylidenebutanenitrile.

Molecular Properties

Compound Name3-imino-2-methylidenebutanenitrile
PubChem CID142178499
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name3-imino-2-methylidenebutanenitrile
SMILES[H]/N=C(\C)C(=C)C#N
InChIInChI=1S/C5H6N2/c1-4(3-6)5(2)7/h7H,1H2,2H3/b7-5+
InChIKeyFSZQPZWOAXWBHP-FNORWQNLSA-N
XLogP1.11
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-imino-2-methylidenebutanenitrile?
The IUPAC name of 3-imino-2-methylidenebutanenitrile (CID 142178499) is 3-imino-2-methylidenebutanenitrile.
What is the SMILES notation for 3-imino-2-methylidenebutanenitrile?
The canonical SMILES for 3-imino-2-methylidenebutanenitrile is [H]/N=C(\C)C(=C)C#N.
What is the InChIKey of 3-imino-2-methylidenebutanenitrile?
The InChIKey is FSZQPZWOAXWBHP-FNORWQNLSA-N. The full InChI is InChI=1S/C5H6N2/c1-4(3-6)5(2)7/h7H,1H2,2H3/b7-5+.
What are the key properties of 3-imino-2-methylidenebutanenitrile?
3-imino-2-methylidenebutanenitrile has a molecular weight of 94.12 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-2-methylidenebutanenitrile is sourced from PubChem (CID 142178499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).