N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide

C16H16BrN3O3 — CID 51958934

IUPACN'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide
SMILESCc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccccn2)c(Br)c1
InChIInChI=1S/C16H16BrN3O3/c1-10-6-7-14(12(17)9-10)23-11(2)15(21)19-20-16(22)13-5-3-4-8-18-13/h3-9,11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1
InChIKeyBBXXIAQONHRLCY-NSHDSACASA-N
MW378.23 g/mol
LogP2.38
Rot. Bonds4

About N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide

N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide (PubChem CID 51958934) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide
PubChem CID51958934
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC NameN'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide
SMILESCc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccccn2)c(Br)c1
InChIInChI=1S/C16H16BrN3O3/c1-10-6-7-14(12(17)9-10)23-11(2)15(21)19-20-16(22)13-5-3-4-8-18-13/h3-9,11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1
InChIKeyBBXXIAQONHRLCY-NSHDSACASA-N
XLogP2.38
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide?
The IUPAC name of N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide (CID 51958934) is N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide is Cc1ccc(O[C@@H](C)C(=O)NNC(=O)c2ccccn2)c(Br)c1.
What is the InChIKey of N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide?
The InChIKey is BBXXIAQONHRLCY-NSHDSACASA-N. The full InChI is InChI=1S/C16H16BrN3O3/c1-10-6-7-14(12(17)9-10)23-11(2)15(21)19-20-16(22)13-5-3-4-8-18-13/h3-9,11H,1-2H3,(H,19,21)(H,20,22)/t11-/m0/s1.
What are the key properties of N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide?
N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide has a molecular weight of 378.23 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(2-bromo-4-methylphenoxy)propanoyl]pyridine-2-carbohydrazide is sourced from PubChem (CID 51958934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).