N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide

C19H20ClN3O5 — CID 9333373

IUPACN'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H20ClN3O5/c1-11(2)15-9-16(20)12(3)7-17(15)28-10-18(24)21-22-19(25)13-5-4-6-14(8-13)23(26)27/h4-9,11H,10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyRDDYALXWWCOTOX-UHFFFAOYSA-N
MW405.84 g/mol
LogP3.52
Rot. Bonds6

About N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide

N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide (PubChem CID 9333373) has the molecular formula C19H20ClN3O5 and a molecular weight of 405.84 g/mol. Its IUPAC name is N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide
PubChem CID9333373
Molecular FormulaC19H20ClN3O5
Molecular Weight405.84 g/mol
Exact Mass405.11
IUPAC NameN'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)cc1Cl
InChIInChI=1S/C19H20ClN3O5/c1-11(2)15-9-16(20)12(3)7-17(15)28-10-18(24)21-22-19(25)13-5-4-6-14(8-13)23(26)27/h4-9,11H,10H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyRDDYALXWWCOTOX-UHFFFAOYSA-N
XLogP3.52
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 53.52
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-fluorophenoxy)acetyl]-3-nitrobenzohydrazide
CID 7434007
N'-(2-methoxyacetyl)-3-nitrobenzohydrazide
CID 17386589
N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 9333812
3-nitro-N'-[2-(2-phenylphenoxy)acetyl]benzohydrazide
CID 5089126
N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-2,2-diphenylacetohydrazide
CID 2311623
N-[[[2-(2,3-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 17343985
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(4-fluoro-3-nitrophenyl)acetamide
CID 7973800
2-(2-bromo-4-methylphenoxy)-N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 4503735
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 5181933
N'-[2-(2-chlorophenoxy)propanoyl]-3-nitrobenzohydrazide
CID 4932285
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 9314835
2-chloro-N'-[2-(2-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3526771

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide (CID 9333373) is N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide is Cc1cc(OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(C(C)C)cc1Cl.
What is the InChIKey of N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide?
The InChIKey is RDDYALXWWCOTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O5/c1-11(2)15-9-16(20)12(3)7-17(15)28-10-18(24)21-22-19(25)13-5-4-6-14(8-13)23(26)27/h4-9,11H,10H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide?
N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide has a molecular weight of 405.84 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 9333373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).