2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile

C17H18N2 — CID 144940300

IUPAC2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile
SMILESC=C(C#N)C1=CC(C2=CC=CC2)=NC(C)C1=C(C)C
InChIInChI=1S/C17H18N2/c1-11(2)17-13(4)19-16(14-7-5-6-8-14)9-15(17)12(3)10-18/h5-7,9,13H,3,8H2,1-2,4H3
InChIKeyHMRUNYYIQVRMQX-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.06
Rot. Bonds2

About 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile

2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile (PubChem CID 144940300) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile
PubChem CID144940300
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile
SMILESC=C(C#N)C1=CC(C2=CC=CC2)=NC(C)C1=C(C)C
InChIInChI=1S/C17H18N2/c1-11(2)17-13(4)19-16(14-7-5-6-8-14)9-15(17)12(3)10-18/h5-7,9,13H,3,8H2,1-2,4H3
InChIKeyHMRUNYYIQVRMQX-UHFFFAOYSA-N
XLogP4.06
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile?
The IUPAC name of 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile (CID 144940300) is 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile.
What is the SMILES notation for 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile?
The canonical SMILES for 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile is C=C(C#N)C1=CC(C2=CC=CC2)=NC(C)C1=C(C)C.
What is the InChIKey of 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile?
The InChIKey is HMRUNYYIQVRMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-11(2)17-13(4)19-16(14-7-5-6-8-14)9-15(17)12(3)10-18/h5-7,9,13H,3,8H2,1-2,4H3.
What are the key properties of 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile?
2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile has a molecular weight of 250.34 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-cyclopenta-1,3-dien-1-yl-2-methyl-3-propan-2-ylidene-2H-pyridin-4-yl)prop-2-enenitrile is sourced from PubChem (CID 144940300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).