(4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone

C12H9BrClN3O — CID 112736179

IUPAC(4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone
SMILESNc1ccc(C(=O)c2cc(Cl)cnc2N)c(Br)c1
InChIInChI=1S/C12H9BrClN3O/c13-10-4-7(15)1-2-8(10)11(18)9-3-6(14)5-17-12(9)16/h1-5H,15H2,(H2,16,17)
InChIKeyLPWURGSQTYQJGS-UHFFFAOYSA-N
MW326.58 g/mol
LogP2.89
Rot. Bonds2

About (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone

(4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone (PubChem CID 112736179) has the molecular formula C12H9BrClN3O and a molecular weight of 326.58 g/mol. Its IUPAC name is (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name(4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone
PubChem CID112736179
Molecular FormulaC12H9BrClN3O
Molecular Weight326.58 g/mol
Exact Mass324.96
IUPAC Name(4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone
SMILESNc1ccc(C(=O)c2cc(Cl)cnc2N)c(Br)c1
InChIInChI=1S/C12H9BrClN3O/c13-10-4-7(15)1-2-8(10)11(18)9-3-6(14)5-17-12(9)16/h1-5H,15H2,(H2,16,17)
InChIKeyLPWURGSQTYQJGS-UHFFFAOYSA-N
XLogP2.89
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone?
The IUPAC name of (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone (CID 112736179) is (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone.
What is the SMILES notation for (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone?
The canonical SMILES for (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone is Nc1ccc(C(=O)c2cc(Cl)cnc2N)c(Br)c1.
What is the InChIKey of (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone?
The InChIKey is LPWURGSQTYQJGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O/c13-10-4-7(15)1-2-8(10)11(18)9-3-6(14)5-17-12(9)16/h1-5H,15H2,(H2,16,17).
What are the key properties of (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone?
(4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone has a molecular weight of 326.58 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-bromophenyl)-(2-amino-5-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 112736179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).