3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile

C10H7N3 — CID 12540170

IUPAC3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
SMILESN#C/C=C(\N)c1cccc(C#N)c1
InChIInChI=1S/C10H7N3/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-4,6H,13H2/b10-4-
InChIKeyBGWLVKPWQJCVOK-WMZJFQQLSA-N
MW169.19 g/mol
LogP1.38
Rot. Bonds1

About 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile

3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile (PubChem CID 12540170) has the molecular formula C10H7N3 and a molecular weight of 169.19 g/mol. Its IUPAC name is 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
PubChem CID12540170
Molecular FormulaC10H7N3
Molecular Weight169.19 g/mol
Exact Mass169.06
IUPAC Name3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile
SMILESN#C/C=C(\N)c1cccc(C#N)c1
InChIInChI=1S/C10H7N3/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-4,6H,13H2/b10-4-
InChIKeyBGWLVKPWQJCVOK-WMZJFQQLSA-N
XLogP1.38
TPSA73.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.19
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(carbamoylamino)ethyl]-3-cyanobenzamide
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3-cyanobenzenecarboximidamide;propan-2-ol;hydrochloride
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3-cyano-N'-methanimidoylbenzenecarboximidamide
CID 123454205
3-cyanobenzoic acid;silver
CID 88821173
(E)-2-(3-cyanophenyl)-3-phenylprop-2-enamide
CID 124561936
N-(2-amino-2-oxoethoxy)-3-cyanobenzamide
CID 112550783
3-(3-aminopropanoyl)benzonitrile
CID 117277123
N-(4-amino-4-oxobutyl)-3-cyanobenzamide
CID 47189124
4-(3-cyanophenyl)benzenecarboximidamide
CID 6345365
3-(2-cyanoacetyl)benzonitrile
CID 23423882

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile?
The IUPAC name of 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile (CID 12540170) is 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile.
What is the SMILES notation for 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile?
The canonical SMILES for 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile is N#C/C=C(\N)c1cccc(C#N)c1.
What is the InChIKey of 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile?
The InChIKey is BGWLVKPWQJCVOK-WMZJFQQLSA-N. The full InChI is InChI=1S/C10H7N3/c11-5-4-10(13)9-3-1-2-8(6-9)7-12/h1-4,6H,13H2/b10-4-.
What are the key properties of 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile?
3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile has a molecular weight of 169.19 g/mol, XLogP of 1.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-amino-2-cyanoethenyl]benzonitrile is sourced from PubChem (CID 12540170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).