2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile

C17H13N3O2 — CID 58569902

IUPAC2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESC#C/C(C#N)=c1\cc(OCC)c(=C(C#N)C#N)cc1OCC
InChIInChI=1S/C17H13N3O2/c1-4-12(9-18)14-7-17(22-6-3)15(13(10-19)11-20)8-16(14)21-5-2/h1,7-8H,5-6H2,2-3H3/b14-12-
InChIKeyZDTVZDKLELDOTP-OWBHPGMISA-N
MW291.31 g/mol
LogP0.99
Rot. Bonds4

About 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile

2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile (PubChem CID 58569902) has the molecular formula C17H13N3O2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
PubChem CID58569902
Molecular FormulaC17H13N3O2
Molecular Weight291.31 g/mol
Exact Mass291.10
IUPAC Name2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile
SMILESC#C/C(C#N)=c1\cc(OCC)c(=C(C#N)C#N)cc1OCC
InChIInChI=1S/C17H13N3O2/c1-4-12(9-18)14-7-17(22-6-3)15(13(10-19)11-20)8-16(14)21-5-2/h1,7-8H,5-6H2,2-3H3/b14-12-
InChIKeyZDTVZDKLELDOTP-OWBHPGMISA-N
XLogP0.99
TPSA89.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile (CID 58569902) is 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile is C#C/C(C#N)=c1\cc(OCC)c(=C(C#N)C#N)cc1OCC.
What is the InChIKey of 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
The InChIKey is ZDTVZDKLELDOTP-OWBHPGMISA-N. The full InChI is InChI=1S/C17H13N3O2/c1-4-12(9-18)14-7-17(22-6-3)15(13(10-19)11-20)8-16(14)21-5-2/h1,7-8H,5-6H2,2-3H3/b14-12-.
What are the key properties of 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile?
2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile has a molecular weight of 291.31 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4Z)-4-(1-cyanoprop-2-ynylidene)-2,5-diethoxycyclohexa-2,5-dien-1-ylidene]propanedinitrile is sourced from PubChem (CID 58569902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).