1-chloro-1-(3,5-diaminophenyl)propan-2-one

C9H11ClN2O — CID 131191279

IUPAC1-chloro-1-(3,5-diaminophenyl)propan-2-one
SMILESCC(=O)C(Cl)c1cc(N)cc(N)c1
InChIInChI=1S/C9H11ClN2O/c1-5(13)9(10)6-2-7(11)4-8(12)3-6/h2-4,9H,11-12H2,1H3
InChIKeyCEGWACINUDMVKM-UHFFFAOYSA-N
MW198.65 g/mol
LogP1.72
Rot. Bonds2

About 1-chloro-1-(3,5-diaminophenyl)propan-2-one

1-chloro-1-(3,5-diaminophenyl)propan-2-one (PubChem CID 131191279) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 1-chloro-1-(3,5-diaminophenyl)propan-2-one.

Molecular Properties

Compound Name1-chloro-1-(3,5-diaminophenyl)propan-2-one
PubChem CID131191279
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name1-chloro-1-(3,5-diaminophenyl)propan-2-one
SMILESCC(=O)C(Cl)c1cc(N)cc(N)c1
InChIInChI=1S/C9H11ClN2O/c1-5(13)9(10)6-2-7(11)4-8(12)3-6/h2-4,9H,11-12H2,1H3
InChIKeyCEGWACINUDMVKM-UHFFFAOYSA-N
XLogP1.72
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(3,5-diaminophenyl)propan-2-one?
The IUPAC name of 1-chloro-1-(3,5-diaminophenyl)propan-2-one (CID 131191279) is 1-chloro-1-(3,5-diaminophenyl)propan-2-one.
What is the SMILES notation for 1-chloro-1-(3,5-diaminophenyl)propan-2-one?
The canonical SMILES for 1-chloro-1-(3,5-diaminophenyl)propan-2-one is CC(=O)C(Cl)c1cc(N)cc(N)c1.
What is the InChIKey of 1-chloro-1-(3,5-diaminophenyl)propan-2-one?
The InChIKey is CEGWACINUDMVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-5(13)9(10)6-2-7(11)4-8(12)3-6/h2-4,9H,11-12H2,1H3.
What are the key properties of 1-chloro-1-(3,5-diaminophenyl)propan-2-one?
1-chloro-1-(3,5-diaminophenyl)propan-2-one has a molecular weight of 198.65 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(3,5-diaminophenyl)propan-2-one is sourced from PubChem (CID 131191279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).