(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide

C17H16N2O6 — CID 8562055

IUPAC(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-10-3-5-14(13(7-10)19(21)22)25-11(2)17(20)18-12-4-6-15-16(8-12)24-9-23-15/h3-8,11H,9H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyBXNKCZFDOCHGIE-NSHDSACASA-N
MW344.32 g/mol
LogP3.04
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide (PubChem CID 8562055) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide
PubChem CID8562055
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide
SMILESCc1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-10-3-5-14(13(7-10)19(21)22)25-11(2)17(20)18-12-4-6-15-16(8-12)24-9-23-15/h3-8,11H,9H2,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyBXNKCZFDOCHGIE-NSHDSACASA-N
XLogP3.04
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2R)-2-(4-methyl-2-nitrophenoxy)-N-(3-methylphenyl)propanamide
CID 8562253
(2S)-N-(4-chlorophenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8562600
(2R)-N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8560082
N-(1,3-benzodioxol-5-yl)-2-(4-chloro-2-methylphenoxy)propanamide
CID 2862496
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865187
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-nitrophenoxy)propanamide
CID 7865185
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylphenoxy)propanamide
CID 30384284
N-(1,3-benzodioxol-5-yl)-2-methoxypropanamide
CID 47299436
(2R)-N-(2-bromo-4-methylphenyl)-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941347
(2R)-N-(1,3-benzodioxol-5-yl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 7500220
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-bromo-3-nitrobenzoate
CID 18777937
(2R)-N-(4-methylphenyl)-2-(2-nitrophenoxy)propanamide
CID 7503574

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide (CID 8562055) is (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide is Cc1ccc(O[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide?
The InChIKey is BXNKCZFDOCHGIE-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O6/c1-10-3-5-14(13(7-10)19(21)22)25-11(2)17(20)18-12-4-6-15-16(8-12)24-9-23-15/h3-8,11H,9H2,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide?
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide has a molecular weight of 344.32 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-(4-methyl-2-nitrophenoxy)propanamide is sourced from PubChem (CID 8562055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).