2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide

C12H14BrN3O2 — CID 83145468

IUPAC2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
SMILESCC(C)C(Oc1ccc(Br)cc1C#N)C(=O)NN
InChIInChI=1S/C12H14BrN3O2/c1-7(2)11(12(17)16-15)18-10-4-3-9(13)5-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)
InChIKeyJQAZAERNTQZQDY-UHFFFAOYSA-N
MW312.17 g/mol
LogP1.71
Rot. Bonds4

About 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide

2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide (PubChem CID 83145468) has the molecular formula C12H14BrN3O2 and a molecular weight of 312.17 g/mol. Its IUPAC name is 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide.

Molecular Properties

Compound Name2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
PubChem CID83145468
Molecular FormulaC12H14BrN3O2
Molecular Weight312.17 g/mol
Exact Mass311.03
IUPAC Name2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide
SMILESCC(C)C(Oc1ccc(Br)cc1C#N)C(=O)NN
InChIInChI=1S/C12H14BrN3O2/c1-7(2)11(12(17)16-15)18-10-4-3-9(13)5-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17)
InChIKeyJQAZAERNTQZQDY-UHFFFAOYSA-N
XLogP1.71
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.17
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-(4-bromo-2-cyanophenoxy)-N-pentan-3-ylpropanamide
CID 83145925
2-(4-bromo-2-cyanophenoxy)butanoic acid
CID 83145907
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
2-(4-bromo-2,5-dichlorophenoxy)-3-methylbutanehydrazide
CID 107661616
(4-bromo-2-cyanophenyl) 3,3-dimethylbutanoate
CID 90986250
5-bromo-2-pentan-3-yloxybenzonitrile
CID 83146232
(2S)-2-(5-bromo-2-cyanophenoxy)propanoic acid
CID 131211264
N-[2-(4-bromoanilino)-2-oxoethyl]-2-(2-cyanophenoxy)-3-methylbutanamide
CID 55960042
5-bromo-2-propan-2-yloxybenzonitrile;(3-cyano-4-propan-2-yloxyphenyl)boronic acid
CID 159884898
(2S)-2-amino-N-(5-bromo-2-cyanophenyl)-3-methylbutanamide
CID 114002534
methyl 4-(4-bromo-2-cyanophenoxy)benzoate
CID 114895239
2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide
CID 119040585

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide?
The IUPAC name of 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide (CID 83145468) is 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide.
What is the SMILES notation for 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide?
The canonical SMILES for 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide is CC(C)C(Oc1ccc(Br)cc1C#N)C(=O)NN.
What is the InChIKey of 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide?
The InChIKey is JQAZAERNTQZQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O2/c1-7(2)11(12(17)16-15)18-10-4-3-9(13)5-8(10)6-14/h3-5,7,11H,15H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide?
2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide has a molecular weight of 312.17 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-cyanophenoxy)-3-methylbutanehydrazide is sourced from PubChem (CID 83145468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).