5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile

C12H14N2 — CID 126663491

IUPAC5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILES[H]/N=C(C)/C(=C\C)C1=CC(C#N)=CCC1
InChIInChI=1S/C12H14N2/c1-3-12(9(2)14)11-6-4-5-10(7-11)8-13/h3,5,7,14H,4,6H2,1-2H3/b12-3+,14-9+
InChIKeyRBNRTJCQJVTJPP-YGWOEPMNSA-N
MW186.26 g/mol
LogP3.14
Rot. Bonds2

About 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile

5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile (PubChem CID 126663491) has the molecular formula C12H14N2 and a molecular weight of 186.26 g/mol. Its IUPAC name is 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile
PubChem CID126663491
Molecular FormulaC12H14N2
Molecular Weight186.26 g/mol
Exact Mass186.12
IUPAC Name5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile
SMILES[H]/N=C(C)/C(=C\C)C1=CC(C#N)=CCC1
InChIInChI=1S/C12H14N2/c1-3-12(9(2)14)11-6-4-5-10(7-11)8-13/h3,5,7,14H,4,6H2,1-2H3/b12-3+,14-9+
InChIKeyRBNRTJCQJVTJPP-YGWOEPMNSA-N
XLogP3.14
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
The IUPAC name of 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile (CID 126663491) is 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile.
What is the SMILES notation for 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
The canonical SMILES for 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile is [H]/N=C(C)/C(=C\C)C1=CC(C#N)=CCC1.
What is the InChIKey of 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
The InChIKey is RBNRTJCQJVTJPP-YGWOEPMNSA-N. The full InChI is InChI=1S/C12H14N2/c1-3-12(9(2)14)11-6-4-5-10(7-11)8-13/h3,5,7,14H,4,6H2,1-2H3/b12-3+,14-9+.
What are the key properties of 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile?
5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile has a molecular weight of 186.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-4-iminopent-2-en-3-yl]cyclohexa-1,5-diene-1-carbonitrile is sourced from PubChem (CID 126663491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).