4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine

C24H20Br2N4O3 — CID 159605933

IUPAC4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine
SMILESNc1ccccn1.O=C(Nc1ccccn1)c1ccc(Br)cc1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O.C7H5BrO2.C5H6N2/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11;8-6-3-1-5(2-4-6)7(9)10;6-5-3-1-2-4-7-5/h1-8H,(H,14,15,16);1-4H,(H,9,10);1-4H,(H2,6,7)
InChIKeyMMBRMHQFOOCYSU-UHFFFAOYSA-N
MW572.26 g/mol
LogP5.91
Rot. Bonds3

About 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine

4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine (PubChem CID 159605933) has the molecular formula C24H20Br2N4O3 and a molecular weight of 572.26 g/mol. Its IUPAC name is 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine.

Molecular Properties

Compound Name4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine
PubChem CID159605933
Molecular FormulaC24H20Br2N4O3
Molecular Weight572.26 g/mol
Exact Mass569.99
IUPAC Name4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine
SMILESNc1ccccn1.O=C(Nc1ccccn1)c1ccc(Br)cc1.O=C(O)c1ccc(Br)cc1
InChIInChI=1S/C12H9BrN2O.C7H5BrO2.C5H6N2/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11;8-6-3-1-5(2-4-6)7(9)10;6-5-3-1-2-4-7-5/h1-8H,(H,14,15,16);1-4H,(H,9,10);1-4H,(H2,6,7)
InChIKeyMMBRMHQFOOCYSU-UHFFFAOYSA-N
XLogP5.91
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.26
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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5-amino-N-pyridin-2-ylpyridine-3-carboxamide
CID 110488361
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CID 129127209
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CID 42113789

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine?
The IUPAC name of 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine (CID 159605933) is 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine.
What is the SMILES notation for 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine?
The canonical SMILES for 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine is Nc1ccccn1.O=C(Nc1ccccn1)c1ccc(Br)cc1.O=C(O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine?
The InChIKey is MMBRMHQFOOCYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O.C7H5BrO2.C5H6N2/c13-10-6-4-9(5-7-10)12(16)15-11-3-1-2-8-14-11;8-6-3-1-5(2-4-6)7(9)10;6-5-3-1-2-4-7-5/h1-8H,(H,14,15,16);1-4H,(H,9,10);1-4H,(H2,6,7).
What are the key properties of 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine?
4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine has a molecular weight of 572.26 g/mol, XLogP of 5.91, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzoic acid;4-bromo-N-pyridin-2-ylbenzamide;pyridin-2-amine is sourced from PubChem (CID 159605933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).