4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile

C11H10N2 — CID 134933229

IUPAC4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile
SMILESC=C/C=C(\N)c1ccc(C#N)cc1
InChIInChI=1S/C11H10N2/c1-2-3-11(13)10-6-4-9(8-12)5-7-10/h2-7H,1,13H2/b11-3-
InChIKeyNNFKJZBSPZRSFW-JYOAFUTRSA-N
MW170.21 g/mol
LogP2.04
Rot. Bonds2

About 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile

4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile (PubChem CID 134933229) has the molecular formula C11H10N2 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile.

Molecular Properties

Compound Name4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile
PubChem CID134933229
Molecular FormulaC11H10N2
Molecular Weight170.21 g/mol
Exact Mass170.08
IUPAC Name4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile
SMILESC=C/C=C(\N)c1ccc(C#N)cc1
InChIInChI=1S/C11H10N2/c1-2-3-11(13)10-6-4-9(8-12)5-7-10/h2-7H,1,13H2/b11-3-
InChIKeyNNFKJZBSPZRSFW-JYOAFUTRSA-N
XLogP2.04
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(Aminomethyl)benzonitrile
CID 82608
2-Amino-2-phenylacetonitrile
CID 40838
Benzonitrile, 3-(aminomethyl)-
CID 457594
2-Amino-2-phenylacetonitrile hydrochloride
CID 40837
2-(Amino-phenyl-methylene)-malononitrile
CID 737998
3-Amino-3-phenylpropanenitrile
CID 15398775
2-Amino-4-methylbenzonitrile
CID 2801276
4-(1-Aminoethyl)benzonitrile
CID 11544790
(R)-3-amino-3-phenylpropanenitrile
CID 66957844
Aminocinnamonitrile
CID 1711920
Benzonitrile, 4-(2-(4-aminophenyl)ethenyl)-
CID 6440319
3-Amino-3-(3-fluorophenyl)acrylonitrile
CID 12540166

Frequently Asked Questions

What is the IUPAC name of 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile?
The IUPAC name of 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile (CID 134933229) is 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile.
What is the SMILES notation for 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile?
The canonical SMILES for 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile is C=C/C=C(\N)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile?
The InChIKey is NNFKJZBSPZRSFW-JYOAFUTRSA-N. The full InChI is InChI=1S/C11H10N2/c1-2-3-11(13)10-6-4-9(8-12)5-7-10/h2-7H,1,13H2/b11-3-.
What are the key properties of 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile?
4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile has a molecular weight of 170.21 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1Z)-1-aminobuta-1,3-dienyl]benzonitrile is sourced from PubChem (CID 134933229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).