N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide

C17H17N3O6 — CID 84549848

IUPACN-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
SMILESCc1c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6/c1-12-13(6-4-8-14(12)19(22)23)18-17(21)10-5-11-26-16-9-3-2-7-15(16)20(24)25/h2-4,6-9H,5,10-11H2,1H3,(H,18,21)
InChIKeyIVPLTNQPGAJDGK-UHFFFAOYSA-N
MW359.34 g/mol
LogP3.61
Rot. Bonds8

About N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide

N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide (PubChem CID 84549848) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide.

Molecular Properties

Compound NameN-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
PubChem CID84549848
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC NameN-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide
SMILESCc1c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])cccc1[N+](=O)[O-]
InChIInChI=1S/C17H17N3O6/c1-12-13(6-4-8-14(12)19(22)23)18-17(21)10-5-11-26-16-9-3-2-7-15(16)20(24)25/h2-4,6-9H,5,10-11H2,1H3,(H,18,21)
InChIKeyIVPLTNQPGAJDGK-UHFFFAOYSA-N
XLogP3.61
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2,3-dimethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84550981
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591
N-(3-acetamido-2-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 134019256
4-amino-N-(2-methyl-3-nitrophenyl)butanamide;hydrochloride
CID 119264091
N-(2,4-dimethoxyphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549588
N-(3-chloro-2-methylphenyl)-4-[2-[2-(2-nitrophenoxy)acetyl]hydrazinyl]-4-oxobutanamide
CID 4931207
N-(5-acetamido-2-ethylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549843
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
methyl 4-chloro-3-[4-(2-nitrophenoxy)butanoylamino]benzoate
CID 84549620
N-(4-methyl-2-nitrophenyl)-4-(2-methylphenoxy)butanamide
CID 19173344

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide?
The IUPAC name of N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide (CID 84549848) is N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide.
What is the SMILES notation for N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide?
The canonical SMILES for N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide is Cc1c(NC(=O)CCCOc2ccccc2[N+](=O)[O-])cccc1[N+](=O)[O-].
What is the InChIKey of N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide?
The InChIKey is IVPLTNQPGAJDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-12-13(6-4-8-14(12)19(22)23)18-17(21)10-5-11-26-16-9-3-2-7-15(16)20(24)25/h2-4,6-9H,5,10-11H2,1H3,(H,18,21).
What are the key properties of N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide?
N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide has a molecular weight of 359.34 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-nitrophenyl)-4-(2-nitrophenoxy)butanamide is sourced from PubChem (CID 84549848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).