2-(2-methylfuran-3-carbonyl)propanedinitrile

C9H6N2O2 — CID 112732057

IUPAC2-(2-methylfuran-3-carbonyl)propanedinitrile
SMILESCc1occc1C(=O)C(C#N)C#N
InChIInChI=1S/C9H6N2O2/c1-6-8(2-3-13-6)9(12)7(4-10)5-11/h2-3,7H,1H3
InChIKeyQDVRVVIXUDMASQ-UHFFFAOYSA-N
MW174.16 g/mol
LogP1.43
Rot. Bonds2

About 2-(2-methylfuran-3-carbonyl)propanedinitrile

2-(2-methylfuran-3-carbonyl)propanedinitrile (PubChem CID 112732057) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 2-(2-methylfuran-3-carbonyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-methylfuran-3-carbonyl)propanedinitrile
PubChem CID112732057
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name2-(2-methylfuran-3-carbonyl)propanedinitrile
SMILESCc1occc1C(=O)C(C#N)C#N
InChIInChI=1S/C9H6N2O2/c1-6-8(2-3-13-6)9(12)7(4-10)5-11/h2-3,7H,1H3
InChIKeyQDVRVVIXUDMASQ-UHFFFAOYSA-N
XLogP1.43
TPSA77.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-carbonyl)propanedinitrile?
The IUPAC name of 2-(2-methylfuran-3-carbonyl)propanedinitrile (CID 112732057) is 2-(2-methylfuran-3-carbonyl)propanedinitrile.
What is the SMILES notation for 2-(2-methylfuran-3-carbonyl)propanedinitrile?
The canonical SMILES for 2-(2-methylfuran-3-carbonyl)propanedinitrile is Cc1occc1C(=O)C(C#N)C#N.
What is the InChIKey of 2-(2-methylfuran-3-carbonyl)propanedinitrile?
The InChIKey is QDVRVVIXUDMASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2/c1-6-8(2-3-13-6)9(12)7(4-10)5-11/h2-3,7H,1H3.
What are the key properties of 2-(2-methylfuran-3-carbonyl)propanedinitrile?
2-(2-methylfuran-3-carbonyl)propanedinitrile has a molecular weight of 174.16 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-carbonyl)propanedinitrile is sourced from PubChem (CID 112732057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).