3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide

C12H17N3O4 — CID 63574587

IUPAC3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide
SMILESCc1cc(OC(C(=O)NN)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7(2)11(12(16)14-13)19-9-4-5-10(15(17)18)8(3)6-9/h4-7,11H,13H2,1-3H3,(H,14,16)
InChIKeyXMRYPUZEGAENJO-UHFFFAOYSA-N
MW267.29 g/mol
LogP1.30
Rot. Bonds5

About 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide

3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide (PubChem CID 63574587) has the molecular formula C12H17N3O4 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide
PubChem CID63574587
Molecular FormulaC12H17N3O4
Molecular Weight267.29 g/mol
Exact Mass267.12
IUPAC Name3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide
SMILESCc1cc(OC(C(=O)NN)C(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17N3O4/c1-7(2)11(12(16)14-13)19-9-4-5-10(15(17)18)8(3)6-9/h4-7,11H,13H2,1-3H3,(H,14,16)
InChIKeyXMRYPUZEGAENJO-UHFFFAOYSA-N
XLogP1.30
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methyl-4-nitrophenoxy)acetohydrazide
CID 2063569
tert-butyl 2-(3-methyl-4-nitrophenoxy)propanoate
CID 66339011
2-(2,4-dimethyl-6-nitrophenoxy)propanehydrazide
CID 63570531
2-(3-methyl-4-nitrophenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 24500733
(2S)-N-[4-(difluoromethylsulfanyl)phenyl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384202
4-amino-2-(3-methyl-4-nitrophenoxy)butanoic acid
CID 64694425
(2R)-N-(2-chlorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384201
(2S)-N-(3-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384222
2-methyl-3-(3-methyl-4-nitrophenoxy)propanoic acid
CID 43537785
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(2S)-N-(4-chloro-2-fluorophenyl)-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384236
5-[(3-methyl-4-nitrophenoxy)methyl]oxolane-2-carbohydrazide
CID 63574932

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide?
The IUPAC name of 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide (CID 63574587) is 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide.
What is the SMILES notation for 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide?
The canonical SMILES for 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide is Cc1cc(OC(C(=O)NN)C(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide?
The InChIKey is XMRYPUZEGAENJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)11(12(16)14-13)19-9-4-5-10(15(17)18)8(3)6-9/h4-7,11H,13H2,1-3H3,(H,14,16).
What are the key properties of 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide?
3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide has a molecular weight of 267.29 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-4-nitrophenoxy)butanehydrazide is sourced from PubChem (CID 63574587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).