2-methanimidoylbenzene-1,3-diamine

C7H9N3 — CID 88563224

IUPAC2-methanimidoylbenzene-1,3-diamine
SMILES[H]/N=C/c1c(N)cccc1N
InChIInChI=1S/C7H9N3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,8H,9-10H2/b8-4+
InChIKeyXIBTUOXKYXLANC-XBXARRHUSA-N
MW135.17 g/mol
LogP0.85
Rot. Bonds1

About 2-methanimidoylbenzene-1,3-diamine

2-methanimidoylbenzene-1,3-diamine (PubChem CID 88563224) has the molecular formula C7H9N3 and a molecular weight of 135.17 g/mol. Its IUPAC name is 2-methanimidoylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-methanimidoylbenzene-1,3-diamine
PubChem CID88563224
Molecular FormulaC7H9N3
Molecular Weight135.17 g/mol
Exact Mass135.08
IUPAC Name2-methanimidoylbenzene-1,3-diamine
SMILES[H]/N=C/c1c(N)cccc1N
InChIInChI=1S/C7H9N3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,8H,9-10H2/b8-4+
InChIKeyXIBTUOXKYXLANC-XBXARRHUSA-N
XLogP0.85
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.17
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-methanimidoylbenzene-1,3-diamine?
The IUPAC name of 2-methanimidoylbenzene-1,3-diamine (CID 88563224) is 2-methanimidoylbenzene-1,3-diamine.
What is the SMILES notation for 2-methanimidoylbenzene-1,3-diamine?
The canonical SMILES for 2-methanimidoylbenzene-1,3-diamine is [H]/N=C/c1c(N)cccc1N.
What is the InChIKey of 2-methanimidoylbenzene-1,3-diamine?
The InChIKey is XIBTUOXKYXLANC-XBXARRHUSA-N. The full InChI is InChI=1S/C7H9N3/c8-4-5-6(9)2-1-3-7(5)10/h1-4,8H,9-10H2/b8-4+.
What are the key properties of 2-methanimidoylbenzene-1,3-diamine?
2-methanimidoylbenzene-1,3-diamine has a molecular weight of 135.17 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoylbenzene-1,3-diamine is sourced from PubChem (CID 88563224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).