6-chloro-3-iminobenzo[f]isoindol-1-amine

C12H8ClN3 — CID 19991336

IUPAC6-chloro-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(Cl)cc3cc21
InChIInChI=1S/C12H8ClN3/c13-8-2-1-6-4-9-10(5-7(6)3-8)12(15)16-11(9)14/h1-5H,(H3,14,15,16)
InChIKeySFXRUCKBMWGPCE-UHFFFAOYSA-N
MW229.67 g/mol
LogP2.54
Rot. Bonds

About 6-chloro-3-iminobenzo[f]isoindol-1-amine

6-chloro-3-iminobenzo[f]isoindol-1-amine (PubChem CID 19991336) has the molecular formula C12H8ClN3 and a molecular weight of 229.67 g/mol. Its IUPAC name is 6-chloro-3-iminobenzo[f]isoindol-1-amine.

Molecular Properties

Compound Name6-chloro-3-iminobenzo[f]isoindol-1-amine
PubChem CID19991336
Molecular FormulaC12H8ClN3
Molecular Weight229.67 g/mol
Exact Mass229.04
IUPAC Name6-chloro-3-iminobenzo[f]isoindol-1-amine
SMILES[H]/N=C1\N=C(N)c2cc3ccc(Cl)cc3cc21
InChIInChI=1S/C12H8ClN3/c13-8-2-1-6-4-9-10(5-7(6)3-8)12(15)16-11(9)14/h1-5H,(H3,14,15,16)
InChIKeySFXRUCKBMWGPCE-UHFFFAOYSA-N
XLogP2.54
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 52.54
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-chloro-3-iminobenzo[f]isoindol-1-amine?
The IUPAC name of 6-chloro-3-iminobenzo[f]isoindol-1-amine (CID 19991336) is 6-chloro-3-iminobenzo[f]isoindol-1-amine.
What is the SMILES notation for 6-chloro-3-iminobenzo[f]isoindol-1-amine?
The canonical SMILES for 6-chloro-3-iminobenzo[f]isoindol-1-amine is [H]/N=C1\N=C(N)c2cc3ccc(Cl)cc3cc21.
What is the InChIKey of 6-chloro-3-iminobenzo[f]isoindol-1-amine?
The InChIKey is SFXRUCKBMWGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3/c13-8-2-1-6-4-9-10(5-7(6)3-8)12(15)16-11(9)14/h1-5H,(H3,14,15,16).
What are the key properties of 6-chloro-3-iminobenzo[f]isoindol-1-amine?
6-chloro-3-iminobenzo[f]isoindol-1-amine has a molecular weight of 229.67 g/mol, XLogP of 2.54, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-iminobenzo[f]isoindol-1-amine is sourced from PubChem (CID 19991336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).