4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile

C19H24N2 — CID 155417419

IUPAC4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC/C=C\C1=C(C)C(C)C(/C=C\C)N1C1C=CC(C#N)=CC1
InChIInChI=1S/C19H24N2/c1-5-7-18-14(3)15(4)19(8-6-2)21(18)17-11-9-16(13-20)10-12-17/h5-11,14,17-18H,12H2,1-4H3/b7-5-,8-6-
InChIKeyLHMYCCYJUKLGRT-SFECMWDFSA-N
MW280.42 g/mol
LogP4.51
Rot. Bonds3

About 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile

4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 155417419) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID155417419
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILESC/C=C\C1=C(C)C(C)C(/C=C\C)N1C1C=CC(C#N)=CC1
InChIInChI=1S/C19H24N2/c1-5-7-18-14(3)15(4)19(8-6-2)21(18)17-11-9-16(13-20)10-12-17/h5-11,14,17-18H,12H2,1-4H3/b7-5-,8-6-
InChIKeyLHMYCCYJUKLGRT-SFECMWDFSA-N
XLogP4.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 155417419) is 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile is C/C=C\C1=C(C)C(C)C(/C=C\C)N1C1C=CC(C#N)=CC1.
What is the InChIKey of 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is LHMYCCYJUKLGRT-SFECMWDFSA-N. The full InChI is InChI=1S/C19H24N2/c1-5-7-18-14(3)15(4)19(8-6-2)21(18)17-11-9-16(13-20)10-12-17/h5-11,14,17-18H,12H2,1-4H3/b7-5-,8-6-.
What are the key properties of 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile?
4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 280.42 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]-2,3-dihydropyrrol-1-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 155417419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).