2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile

C16H13N3 — CID 4563092

IUPAC2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile
SMILES[H]/N=C1\Cc2ccccc2N1Cc1ccccc1C#N
InChIInChI=1S/C16H13N3/c17-10-13-6-1-2-7-14(13)11-19-15-8-4-3-5-12(15)9-16(19)18/h1-8,18H,9,11H2/b18-16+
InChIKeyCIMHSQPTRVYAKR-FBMGVBCBSA-N
MW247.30 g/mol
LogP3.10
Rot. Bonds2

About 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile

2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile (PubChem CID 4563092) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile
PubChem CID4563092
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile
SMILES[H]/N=C1\Cc2ccccc2N1Cc1ccccc1C#N
InChIInChI=1S/C16H13N3/c17-10-13-6-1-2-7-14(13)11-19-15-8-4-3-5-12(15)9-16(19)18/h1-8,18H,9,11H2/b18-16+
InChIKeyCIMHSQPTRVYAKR-FBMGVBCBSA-N
XLogP3.10
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile (CID 4563092) is 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile is [H]/N=C1\Cc2ccccc2N1Cc1ccccc1C#N.
What is the InChIKey of 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile?
The InChIKey is CIMHSQPTRVYAKR-FBMGVBCBSA-N. The full InChI is InChI=1S/C16H13N3/c17-10-13-6-1-2-7-14(13)11-19-15-8-4-3-5-12(15)9-16(19)18/h1-8,18H,9,11H2/b18-16+.
What are the key properties of 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile?
2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile has a molecular weight of 247.30 g/mol, XLogP of 3.10, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-imino-3H-indol-1-yl)methyl]benzonitrile is sourced from PubChem (CID 4563092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).