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

C19H21N3O5 — CID 9314835

IUPACN'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C(C)C
InChIInChI=1S/C19H21N3O5/c1-12(2)17-9-8-16(10-13(17)3)27-11-18(23)20-21-19(24)14-4-6-15(7-5-14)22(25)26/h4-10,12H,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyHMRYJQPCTFLKMR-UHFFFAOYSA-N
MW371.39 g/mol
LogP2.87
Rot. Bonds6

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

N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide (PubChem CID 9314835) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
PubChem CID9314835
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC NameN'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide
SMILESCc1cc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C(C)C
InChIInChI=1S/C19H21N3O5/c1-12(2)17-9-8-16(10-13(17)3)27-11-18(23)20-21-19(24)14-4-6-15(7-5-14)22(25)26/h4-10,12H,11H2,1-3H3,(H,20,23)(H,21,24)
InChIKeyHMRYJQPCTFLKMR-UHFFFAOYSA-N
XLogP2.87
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.87
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-(3,4-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3154306
4-ethyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 78780603
N'-[2-(2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 4503208
4-ethoxy-N'-[2-(3-nitrophenoxy)acetyl]benzohydrazide
CID 46575952
3-methyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 932571
N'-[2-(4-bromo-2,6-dimethylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 3341760
N'-[2-(4-nitrophenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502703
3-butan-2-yloxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 17149910
4-heptoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4950785
4-hexoxy-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 4930776
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]thiophene-2-carbohydrazide
CID 9479375
[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903726

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide (CID 9314835) is N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide is Cc1cc(OCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)ccc1C(C)C.
What is the InChIKey of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide?
The InChIKey is HMRYJQPCTFLKMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5/c1-12(2)17-9-8-16(10-13(17)3)27-11-18(23)20-21-19(24)14-4-6-15(7-5-14)22(25)26/h4-10,12H,11H2,1-3H3,(H,20,23)(H,21,24).
What are the key properties of N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide?
N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide has a molecular weight of 371.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-methyl-4-propan-2-ylphenoxy)acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 9314835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).