(2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile

C7H8N2 — CID 89143643

IUPAC(2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile
SMILESC=C/C=C\C(C#N)=C/N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h2-5H,1,8H2/b4-3-,7-5+
InChIKeyNSEMGHOATVFQEZ-QVXLNCAUSA-N
MW120.15 g/mol
LogP1.09
Rot. Bonds2

About (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile

(2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile (PubChem CID 89143643) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile
PubChem CID89143643
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name(2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile
SMILESC=C/C=C\C(C#N)=C/N
InChIInChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h2-5H,1,8H2/b4-3-,7-5+
InChIKeyNSEMGHOATVFQEZ-QVXLNCAUSA-N
XLogP1.09
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
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 (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile?
The IUPAC name of (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile (CID 89143643) is (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile?
The canonical SMILES for (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile is C=C/C=C\C(C#N)=C/N.
What is the InChIKey of (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile?
The InChIKey is NSEMGHOATVFQEZ-QVXLNCAUSA-N. The full InChI is InChI=1S/C7H8N2/c1-2-3-4-7(5-8)6-9/h2-5H,1,8H2/b4-3-,7-5+.
What are the key properties of (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile?
(2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile has a molecular weight of 120.15 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-(aminomethylidene)hexa-3,5-dienenitrile is sourced from PubChem (CID 89143643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).