[3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine

C9H9ClIN — CID 143109439

IUPAC[3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine
SMILESNCc1cccc(Cl)c1C1=IC1
InChIInChI=1S/C9H9ClIN/c10-7-3-1-2-6(5-12)9(7)8-4-11-8/h1-3H,4-5,12H2
InChIKeyATRGAFVPLXNGKU-UHFFFAOYSA-N
MW293.53 g/mol
LogP2.30
Rot. Bonds2

About [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine

[3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine (PubChem CID 143109439) has the molecular formula C9H9ClIN and a molecular weight of 293.53 g/mol. Its IUPAC name is [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine
PubChem CID143109439
Molecular FormulaC9H9ClIN
Molecular Weight293.53 g/mol
Exact Mass292.95
IUPAC Name[3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine
SMILESNCc1cccc(Cl)c1C1=IC1
InChIInChI=1S/C9H9ClIN/c10-7-3-1-2-6(5-12)9(7)8-4-11-8/h1-3H,4-5,12H2
InChIKeyATRGAFVPLXNGKU-UHFFFAOYSA-N
XLogP2.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.53
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine?
The IUPAC name of [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine (CID 143109439) is [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine.
What is the SMILES notation for [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine?
The canonical SMILES for [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine is NCc1cccc(Cl)c1C1=IC1.
What is the InChIKey of [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine?
The InChIKey is ATRGAFVPLXNGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClIN/c10-7-3-1-2-6(5-12)9(7)8-4-11-8/h1-3H,4-5,12H2.
What are the key properties of [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine?
[3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine has a molecular weight of 293.53 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-(1λ3-iodacyclopropen-2-yl)phenyl]methanamine is sourced from PubChem (CID 143109439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).