(2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile

C13H16N2 — CID 166804090

IUPAC(2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile
SMILESC=C(/C(C#N)=C/C1=NC(C)=CC1)C(C)C
InChIInChI=1S/C13H16N2/c1-9(2)11(4)12(8-14)7-13-6-5-10(3)15-13/h5,7,9H,4,6H2,1-3H3/b12-7+
InChIKeyQDXHAPDBJUNXLL-KPKJPENVSA-N
MW200.28 g/mol
LogP3.40
Rot. Bonds3

About (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile

(2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile (PubChem CID 166804090) has the molecular formula C13H16N2 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile.

Molecular Properties

Compound Name(2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile
PubChem CID166804090
Molecular FormulaC13H16N2
Molecular Weight200.28 g/mol
Exact Mass200.13
IUPAC Name(2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile
SMILESC=C(/C(C#N)=C/C1=NC(C)=CC1)C(C)C
InChIInChI=1S/C13H16N2/c1-9(2)11(4)12(8-14)7-13-6-5-10(3)15-13/h5,7,9H,4,6H2,1-3H3/b12-7+
InChIKeyQDXHAPDBJUNXLL-KPKJPENVSA-N
XLogP3.40
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile?
The IUPAC name of (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile (CID 166804090) is (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile.
What is the SMILES notation for (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile?
The canonical SMILES for (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile is C=C(/C(C#N)=C/C1=NC(C)=CC1)C(C)C.
What is the InChIKey of (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile?
The InChIKey is QDXHAPDBJUNXLL-KPKJPENVSA-N. The full InChI is InChI=1S/C13H16N2/c1-9(2)11(4)12(8-14)7-13-6-5-10(3)15-13/h5,7,9H,4,6H2,1-3H3/b12-7+.
What are the key properties of (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile?
(2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile has a molecular weight of 200.28 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-3-methylidene-2-[(5-methyl-3H-pyrrol-2-yl)methylidene]pentanenitrile is sourced from PubChem (CID 166804090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).