2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide

C16H17BrN2O2 — CID 103754715

IUPAC2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
SMILESCc1cc(OC(C)C)ccc1NC(=O)c1cccnc1Br
InChIInChI=1S/C16H17BrN2O2/c1-10(2)21-12-6-7-14(11(3)9-12)19-16(20)13-5-4-8-18-15(13)17/h4-10H,1-3H3,(H,19,20)
InChIKeyMDZSXKFZSAHKJI-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.19
Rot. Bonds4

About 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide

2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide (PubChem CID 103754715) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
PubChem CID103754715
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide
SMILESCc1cc(OC(C)C)ccc1NC(=O)c1cccnc1Br
InChIInChI=1S/C16H17BrN2O2/c1-10(2)21-12-6-7-14(11(3)9-12)19-16(20)13-5-4-8-18-15(13)17/h4-10H,1-3H3,(H,19,20)
InChIKeyMDZSXKFZSAHKJI-UHFFFAOYSA-N
XLogP4.19
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide (CID 103754715) is 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide is Cc1cc(OC(C)C)ccc1NC(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide?
The InChIKey is MDZSXKFZSAHKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10(2)21-12-6-7-14(11(3)9-12)19-16(20)13-5-4-8-18-15(13)17/h4-10H,1-3H3,(H,19,20).
What are the key properties of 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide?
2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide has a molecular weight of 349.23 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methyl-4-propan-2-yloxyphenyl)pyridine-3-carboxamide is sourced from PubChem (CID 103754715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).