N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide

C18H19N3O5 — CID 4958662

IUPACN'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide
SMILESCc1cccc(C)c1OC(C)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-11-7-6-8-12(2)16(11)26-13(3)17(22)19-20-18(23)14-9-4-5-10-15(14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)
InChIKeySCTRUKSBACCDNQ-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.44
Rot. Bonds5

About N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide

N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide (PubChem CID 4958662) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide
PubChem CID4958662
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide
SMILESCc1cccc(C)c1OC(C)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H19N3O5/c1-11-7-6-8-12(2)16(11)26-13(3)17(22)19-20-18(23)14-9-4-5-10-15(14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23)
InChIKeySCTRUKSBACCDNQ-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]-2-nitrobenzohydrazide
CID 9297820
N'-[(2S)-2-(2,6-dimethylphenoxy)propanoyl]-2-methylbenzohydrazide
CID 9297840
2-nitro-N'-[2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 4944143
N'-[2-(2-chlorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 4932160
N'-[2-(2-fluorophenoxy)propanoyl]-2-nitrobenzohydrazide
CID 43003717
N'-[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9297964
N'-(2-bromopropanoyl)-2-nitrobenzohydrazide
CID 3809128
(2R)-2-(2,6-dimethylphenoxy)-N-(4-nitrophenyl)propanamide
CID 9297382
2-methyl-N-[[(2-nitrobenzoyl)amino]carbamothioyl]propanamide
CID 4923909
[(2-nitrobenzoyl)amino]urea
CID 61061190
2,4-dichloro-N'-[(2R)-2-(2-nitrophenoxy)propanoyl]benzohydrazide
CID 9206008
3-methyl-N'-(2-methylbenzoyl)-2-nitrobenzohydrazide
CID 46520515

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide?
The IUPAC name of N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide (CID 4958662) is N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide is Cc1cccc(C)c1OC(C)C(=O)NNC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide?
The InChIKey is SCTRUKSBACCDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-11-7-6-8-12(2)16(11)26-13(3)17(22)19-20-18(23)14-9-4-5-10-15(14)21(24)25/h4-10,13H,1-3H3,(H,19,22)(H,20,23).
What are the key properties of N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide?
N'-[2-(2,6-dimethylphenoxy)propanoyl]-2-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-(2,6-dimethylphenoxy)propanoyl]-2-nitrobenzohydrazide is sourced from PubChem (CID 4958662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).