6,7-dibromo-3-iminobenzo[f]isoindol-1-amine

C12H7Br2N3 — CID 22016392

IUPAC6,7-dibromo-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3cc(Br)c(Br)cc3cc21
InChIInChI=1S/C12H7Br2N3/c13-9-3-5-1-7-8(12(16)17-11(7)15)2-6(5)4-10(9)14/h1-4H,(H3,15,16,17)
InChIKeyLJDHTFSZEXVHQA-UHFFFAOYSA-N
MW353.02 g/mol
LogP3.41
Rot. Bonds

About 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine

6,7-dibromo-3-iminobenzo[f]isoindol-1-amine (PubChem CID 22016392) has the molecular formula C12H7Br2N3 and a molecular weight of 353.02 g/mol. Its IUPAC name is 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine.

Molecular Properties

Compound Name6,7-dibromo-3-iminobenzo[f]isoindol-1-amine
PubChem CID22016392
Molecular FormulaC12H7Br2N3
Molecular Weight353.02 g/mol
Exact Mass350.90
IUPAC Name6,7-dibromo-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3cc(Br)c(Br)cc3cc21
InChIInChI=1S/C12H7Br2N3/c13-9-3-5-1-7-8(12(16)17-11(7)15)2-6(5)4-10(9)14/h1-4H,(H3,15,16,17)
InChIKeyLJDHTFSZEXVHQA-UHFFFAOYSA-N
XLogP3.41
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.02
LogP ≤ 53.41
H-Bond Donors ≤ 52
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 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine?
The IUPAC name of 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine (CID 22016392) is 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine.
What is the SMILES notation for 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine?
The canonical SMILES for 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine is [H]/N=C1\N=C(N)c2cc3cc(Br)c(Br)cc3cc21.
What is the InChIKey of 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine?
The InChIKey is LJDHTFSZEXVHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2N3/c13-9-3-5-1-7-8(12(16)17-11(7)15)2-6(5)4-10(9)14/h1-4H,(H3,15,16,17).
What are the key properties of 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine?
6,7-dibromo-3-iminobenzo[f]isoindol-1-amine has a molecular weight of 353.02 g/mol, XLogP of 3.41, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dibromo-3-iminobenzo[f]isoindol-1-amine is sourced from PubChem (CID 22016392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).