3-bromo-4-(butan-2-yloxymethyl)benzohydrazide

C12H17BrN2O2 — CID 102774399

IUPAC3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
SMILESCCC(C)OCc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-8(2)17-7-10-5-4-9(6-11(10)13)12(16)15-14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyOSWAKERBIWVDAB-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.37
Rot. Bonds5

About 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide

3-bromo-4-(butan-2-yloxymethyl)benzohydrazide (PubChem CID 102774399) has the molecular formula C12H17BrN2O2 and a molecular weight of 301.18 g/mol. Its IUPAC name is 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
PubChem CID102774399
Molecular FormulaC12H17BrN2O2
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name3-bromo-4-(butan-2-yloxymethyl)benzohydrazide
SMILESCCC(C)OCc1ccc(C(=O)NN)cc1Br
InChIInChI=1S/C12H17BrN2O2/c1-3-8(2)17-7-10-5-4-9(6-11(10)13)12(16)15-14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyOSWAKERBIWVDAB-UHFFFAOYSA-N
XLogP2.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
3-bromo-4-(phenoxymethyl)benzohydrazide
CID 102774318
3-bromo-4-[(4-bromophenoxy)methyl]benzohydrazide
CID 102774300
3-bromo-4-[(4-bromophenyl)methoxymethyl]benzohydrazide
CID 102774450
3-bromo-4-[(2-bromo-4-methylphenoxy)methyl]benzohydrazide
CID 102774379
3-bromo-4-[[propan-2-yl(propyl)amino]methyl]benzohydrazide
CID 102774520
3-bromo-4-[(2-methyl-3-pyridinyl)oxymethyl]benzohydrazide
CID 102774440
3-bromo-4-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzohydrazide
CID 102774748
3-bromo-4-[(2,4-dimethylphenoxy)methyl]benzohydrazide
CID 102774285
methyl 3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)benzoate
CID 102765566
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
3-bromo-4-[(3-bromophenyl)methoxymethyl]benzohydrazide
CID 102774451

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide?
The IUPAC name of 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide (CID 102774399) is 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide.
What is the SMILES notation for 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide?
The canonical SMILES for 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide is CCC(C)OCc1ccc(C(=O)NN)cc1Br.
What is the InChIKey of 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide?
The InChIKey is OSWAKERBIWVDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2/c1-3-8(2)17-7-10-5-4-9(6-11(10)13)12(16)15-14/h4-6,8H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide?
3-bromo-4-(butan-2-yloxymethyl)benzohydrazide has a molecular weight of 301.18 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(butan-2-yloxymethyl)benzohydrazide is sourced from PubChem (CID 102774399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).