N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide

C18H19N3O5 — CID 4945052

IUPACN'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
SMILESCc1ccc(C)c(OC(C)C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19N3O5/c1-11-7-8-12(2)16(9-11)26-13(3)17(22)19-20-18(23)14-5-4-6-15(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)
InChIKeyXCPYFMHFQAIUPK-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.44
Rot. Bonds5

About N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide

N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide (PubChem CID 4945052) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
PubChem CID4945052
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
SMILESCc1ccc(C)c(OC(C)C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H19N3O5/c1-11-7-8-12(2)16(9-11)26-13(3)17(22)19-20-18(23)14-5-4-6-15(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)
InChIKeyXCPYFMHFQAIUPK-UHFFFAOYSA-N
XLogP2.44
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9297964
N'-[2-(2-chlorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4932285
N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 8573555
3-methyl-N'-[2-(2-methylphenoxy)propanoyl]benzohydrazide
CID 4010185
2-(2,5-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)propanamide
CID 4944716
N'-[2-(2-methylphenoxy)propanoyl]-4-nitrobenzohydrazide
CID 4931669
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
N'-[2-(2-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4932128
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
2-(2,4-dichlorophenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4500086
N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4950238
3-methyl-N-[4-[[2-(2-nitrophenoxy)propanoylamino]carbamoyl]phenyl]benzamide
CID 4944222

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide (CID 4945052) is N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide is Cc1ccc(C)c(OC(C)C(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide?
The InChIKey is XCPYFMHFQAIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-7-8-12(2)16(9-11)26-13(3)17(22)19-20-18(23)14-5-4-6-15(10-14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide?
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide has a molecular weight of 357.37 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 4945052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).