5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline

C12H10BrClN2O — CID 79842800

IUPAC5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline
SMILESCc1cc(Br)cc(N)c1Oc1ncccc1Cl
InChIInChI=1S/C12H10BrClN2O/c1-7-5-8(13)6-10(15)11(7)17-12-9(14)3-2-4-16-12/h2-6H,15H2,1H3
InChIKeyASDXQQCACSYNHF-UHFFFAOYSA-N
MW313.58 g/mol
LogP4.18
Rot. Bonds2

About 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline

5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline (PubChem CID 79842800) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline.

Molecular Properties

Compound Name5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline
PubChem CID79842800
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline
SMILESCc1cc(Br)cc(N)c1Oc1ncccc1Cl
InChIInChI=1S/C12H10BrClN2O/c1-7-5-8(13)6-10(15)11(7)17-12-9(14)3-2-4-16-12/h2-6H,15H2,1H3
InChIKeyASDXQQCACSYNHF-UHFFFAOYSA-N
XLogP4.18
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline?
The IUPAC name of 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline (CID 79842800) is 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline.
What is the SMILES notation for 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline?
The canonical SMILES for 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline is Cc1cc(Br)cc(N)c1Oc1ncccc1Cl.
What is the InChIKey of 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline?
The InChIKey is ASDXQQCACSYNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClN2O/c1-7-5-8(13)6-10(15)11(7)17-12-9(14)3-2-4-16-12/h2-6H,15H2,1H3.
What are the key properties of 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline?
5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline has a molecular weight of 313.58 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-chloro-2-pyridinyl)oxy]-3-methylaniline is sourced from PubChem (CID 79842800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).