N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide

C27H37N3O5 — CID 3713841

IUPACN'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide
SMILESCCCCCCC(O)(CCCCCC)C(=O)NN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C27H37N3O5/c1-3-5-7-12-19-27(33,20-13-8-6-4-2)26(32)28-29(23-16-10-9-11-17-23)25(31)22-15-14-18-24(21-22)30(34)35/h9-11,14-18,21,33H,3-8,12-13,19-20H2,1-2H3,(H,28,32)
InChIKeyVATDKLDKZZWTDX-UHFFFAOYSA-N
MW483.61 g/mol
LogP5.94
Rot. Bonds14

About N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide

N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide (PubChem CID 3713841) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide.

Molecular Properties

Compound NameN'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide
PubChem CID3713841
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC NameN'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide
SMILESCCCCCCC(O)(CCCCCC)C(=O)NN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C27H37N3O5/c1-3-5-7-12-19-27(33,20-13-8-6-4-2)26(32)28-29(23-16-10-9-11-17-23)25(31)22-15-14-18-24(21-22)30(34)35/h9-11,14-18,21,33H,3-8,12-13,19-20H2,1-2H3,(H,28,32)
InChIKeyVATDKLDKZZWTDX-UHFFFAOYSA-N
XLogP5.94
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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1-(3-nitrophenyl)hexan-1-one
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3-nitrobenzoic acid;non-1-ene
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1-(3-nitrophenyl)-2-pentylsulfanylethanone
CID 107752547
N-(2-hydroxy-2-propylpentyl)-3-nitrobenzamide
CID 111444852
N-(benzenesulfonyl)-3-nitro-N-phenylbenzamide
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(N-(3-nitrobenzoyl)anilino) acetate
CID 132609377
N-(benzenesulfonyl)-N-(4-ethylphenyl)-3-nitrobenzamide
CID 19211368
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866
3-[carboxymethyl-(3-nitrobenzoyl)amino]propanoic acid
CID 82326044
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 9269603

Frequently Asked Questions

What is the IUPAC name of N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide?
The IUPAC name of N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide (CID 3713841) is N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide.
What is the SMILES notation for N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide?
The canonical SMILES for N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide is CCCCCCC(O)(CCCCCC)C(=O)NN(C(=O)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide?
The InChIKey is VATDKLDKZZWTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-3-5-7-12-19-27(33,20-13-8-6-4-2)26(32)28-29(23-16-10-9-11-17-23)25(31)22-15-14-18-24(21-22)30(34)35/h9-11,14-18,21,33H,3-8,12-13,19-20H2,1-2H3,(H,28,32).
What are the key properties of N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide?
N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide has a molecular weight of 483.61 g/mol, XLogP of 5.94, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-hexyl-2-hydroxyoctanoyl)-3-nitro-N-phenylbenzohydrazide is sourced from PubChem (CID 3713841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).