3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile

C12H9N3 — CID 135604777

IUPAC3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile
SMILESN#Cc1cccc(/N=C/c2ccc[nH]2)c1
InChIInChI=1S/C12H9N3/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1-7,9,14H/b15-9+
InChIKeyZPUIZUOGMBXSPT-OQLLNIDSSA-N
MW195.22 g/mol
LogP2.64
Rot. Bonds2

About 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile

3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile (PubChem CID 135604777) has the molecular formula C12H9N3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile.

Molecular Properties

Compound Name3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile
PubChem CID135604777
Molecular FormulaC12H9N3
Molecular Weight195.22 g/mol
Exact Mass195.08
IUPAC Name3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile
SMILESN#Cc1cccc(/N=C/c2ccc[nH]2)c1
InChIInChI=1S/C12H9N3/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1-7,9,14H/b15-9+
InChIKeyZPUIZUOGMBXSPT-OQLLNIDSSA-N
XLogP2.64
TPSA51.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenyl-1-(1H-pyrrol-2-yl)methanimine
CID 139135949
3-[(4-fluorophenyl)methylideneamino]benzonitrile
CID 932015
3-[(Z)-1-cyano-2-(1H-pyrrol-2-yl)ethenyl]benzonitrile
CID 6240680
3-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzonitrile
CID 721960
N-(4-bromo-3-chlorophenyl)-1-(1H-pyrrol-2-yl)methanimine
CID 789018
3-[(3-fluorophenyl)iminomethyl]benzonitrile
CID 139246020
3-[(4-ethoxyphenyl)methylideneamino]benzonitrile
CID 613591
4,5-dimethyl-2-(1H-pyrrol-2-ylmethylideneamino)furan-3-carbonitrile
CID 137124526
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
3-isocyanatobenzonitrile
CID 2733315
3-diazenylbenzonitrile
CID 54274843
3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzonitrile
CID 2405412

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile?
The IUPAC name of 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile (CID 135604777) is 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile.
What is the SMILES notation for 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile?
The canonical SMILES for 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile is N#Cc1cccc(/N=C/c2ccc[nH]2)c1.
What is the InChIKey of 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile?
The InChIKey is ZPUIZUOGMBXSPT-OQLLNIDSSA-N. The full InChI is InChI=1S/C12H9N3/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1-7,9,14H/b15-9+.
What are the key properties of 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile?
3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile has a molecular weight of 195.22 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrrol-2-ylmethylideneamino)benzonitrile is sourced from PubChem (CID 135604777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).