N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide

C18H19N3O5 — CID 4950238

IUPACN'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
SMILESCCC(Oc1ccc(C)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-3-16(26-15-9-7-12(2)8-10-15)18(23)20-19-17(22)13-5-4-6-14(11-13)21(24)25/h4-11,16H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeySUPVRKRRJYWKNX-UHFFFAOYSA-N
MW357.37 g/mol
LogP2.52
Rot. Bonds6

About N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide

N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide (PubChem CID 4950238) has the molecular formula C18H19N3O5 and a molecular weight of 357.37 g/mol. Its IUPAC name is N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
PubChem CID4950238
Molecular FormulaC18H19N3O5
Molecular Weight357.37 g/mol
Exact Mass357.13
IUPAC NameN'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
SMILESCCC(Oc1ccc(C)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O5/c1-3-16(26-15-9-7-12(2)8-10-15)18(23)20-19-17(22)13-5-4-6-14(11-13)21(24)25/h4-11,16H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeySUPVRKRRJYWKNX-UHFFFAOYSA-N
XLogP2.52
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 52.52
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'-[2-(2-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4932128
3-methyl-N'-[2-(4-phenylphenoxy)butanoyl]benzohydrazide
CID 17073449
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110
4-methyl-N'-[2-(3-methylphenoxy)butanoyl]benzohydrazide
CID 4928674
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305
N'-[(2S)-2-(4-tert-butylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 8573555
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937
N'-[2-(2,5-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4945052
N'-[(2R)-2-(2,6-dimethylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9297964
N'-(2-bromopropanoyl)-3-nitrobenzohydrazide
CID 3797916
N-(4-butan-2-yloxyphenyl)-3-nitrobenzamide
CID 17160534
N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 132650571

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide (CID 4950238) is N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide is CCC(Oc1ccc(C)cc1)C(=O)NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide?
The InChIKey is SUPVRKRRJYWKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5/c1-3-16(26-15-9-7-12(2)8-10-15)18(23)20-19-17(22)13-5-4-6-14(11-13)21(24)25/h4-11,16H,3H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide?
N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide has a molecular weight of 357.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-methylphenoxy)butanoyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 4950238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).