3-methanimidoylaniline

C7H8N2 — CID 55281167

IUPAC3-methanimidoylaniline
SMILES[H]/N=C/c1cccc(N)c1
InChIInChI=1S/C7H8N2/c8-5-6-2-1-3-7(9)4-6/h1-5,8H,9H2/b8-5+
InChIKeyKYMMCNSYMGPQSC-VMPITWQZSA-N
MW120.15 g/mol
LogP1.27
Rot. Bonds1

About 3-methanimidoylaniline

3-methanimidoylaniline (PubChem CID 55281167) has the molecular formula C7H8N2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 3-methanimidoylaniline.

Molecular Properties

Compound Name3-methanimidoylaniline
PubChem CID55281167
Molecular FormulaC7H8N2
Molecular Weight120.15 g/mol
Exact Mass120.07
IUPAC Name3-methanimidoylaniline
SMILES[H]/N=C/c1cccc(N)c1
InChIInChI=1S/C7H8N2/c8-5-6-2-1-3-7(9)4-6/h1-5,8H,9H2/b8-5+
InChIKeyKYMMCNSYMGPQSC-VMPITWQZSA-N
XLogP1.27
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methanimidoylaniline?
The IUPAC name of 3-methanimidoylaniline (CID 55281167) is 3-methanimidoylaniline.
What is the SMILES notation for 3-methanimidoylaniline?
The canonical SMILES for 3-methanimidoylaniline is [H]/N=C/c1cccc(N)c1.
What is the InChIKey of 3-methanimidoylaniline?
The InChIKey is KYMMCNSYMGPQSC-VMPITWQZSA-N. The full InChI is InChI=1S/C7H8N2/c8-5-6-2-1-3-7(9)4-6/h1-5,8H,9H2/b8-5+.
What are the key properties of 3-methanimidoylaniline?
3-methanimidoylaniline has a molecular weight of 120.15 g/mol, XLogP of 1.27, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methanimidoylaniline is sourced from PubChem (CID 55281167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).