3-imino-1H-isoindol-2-amine

C8H9N3 — CID 13380975

IUPAC3-imino-1H-isoindol-2-amine
SMILES[H]/N=C1\c2ccccc2CN1N
InChIInChI=1S/C8H9N3/c9-8-7-4-2-1-3-6(7)5-11(8)10/h1-4,9H,5,10H2/b9-8+
InChIKeyKVAISPXJAHOACT-CMDGGOBGSA-N
MW147.18 g/mol
LogP0.70
Rot. Bonds

About 3-imino-1H-isoindol-2-amine

3-imino-1H-isoindol-2-amine (PubChem CID 13380975) has the molecular formula C8H9N3 and a molecular weight of 147.18 g/mol. Its IUPAC name is 3-imino-1H-isoindol-2-amine.

Molecular Properties

Compound Name3-imino-1H-isoindol-2-amine
PubChem CID13380975
Molecular FormulaC8H9N3
Molecular Weight147.18 g/mol
Exact Mass147.08
IUPAC Name3-imino-1H-isoindol-2-amine
SMILES[H]/N=C1\c2ccccc2CN1N
InChIInChI=1S/C8H9N3/c9-8-7-4-2-1-3-6(7)5-11(8)10/h1-4,9H,5,10H2/b9-8+
InChIKeyKVAISPXJAHOACT-CMDGGOBGSA-N
XLogP0.70
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-3H-isoindol-1-imine;hydrobromide
CID 118268286
2-(3-imino-1H-isoindol-2-yl)phenol
CID 4006101
2-(2-bromophenyl)-3H-isoindol-1-imine;hydrobromide
CID 44667451
2-(cyclopentylmethyl)-3H-isoindol-1-imine
CID 43371148
2-(6-methylheptan-2-yl)-3H-isoindol-1-imine
CID 60648772
2-(2-adamantyl)-3H-isoindol-1-imine;hydrobromide
CID 118268278
2-(2,3-dimethylphenyl)-3H-isoindol-1-imine
CID 29045255
2-butyl-3H-isoindol-1-imine;hydrobromide
CID 118268275
2-octadecyl-3H-isoindol-1-imine
CID 118268270
2-(3-methoxypropyl)-3H-isoindol-1-imine
CID 2978825
2-(3-fluoro-5-methylphenyl)-3H-isoindol-1-imine
CID 79049664
1-[4-(3-imino-1H-isoindol-2-yl)phenyl]ethanone
CID 4101508

Frequently Asked Questions

What is the IUPAC name of 3-imino-1H-isoindol-2-amine?
The IUPAC name of 3-imino-1H-isoindol-2-amine (CID 13380975) is 3-imino-1H-isoindol-2-amine.
What is the SMILES notation for 3-imino-1H-isoindol-2-amine?
The canonical SMILES for 3-imino-1H-isoindol-2-amine is [H]/N=C1\c2ccccc2CN1N.
What is the InChIKey of 3-imino-1H-isoindol-2-amine?
The InChIKey is KVAISPXJAHOACT-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H9N3/c9-8-7-4-2-1-3-6(7)5-11(8)10/h1-4,9H,5,10H2/b9-8+.
What are the key properties of 3-imino-1H-isoindol-2-amine?
3-imino-1H-isoindol-2-amine has a molecular weight of 147.18 g/mol, XLogP of 0.70, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imino-1H-isoindol-2-amine is sourced from PubChem (CID 13380975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).