2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid

C17H16N2O6 — CID 91231840

IUPAC2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C(=O)N(Cc2ccccc2)[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-12-7-8-15(25-11-16(20)21)14(9-12)17(22)18(19(23)24)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeySBPFVAJXFZIWJN-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.29
Rot. Bonds7

About 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid

2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid (PubChem CID 91231840) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid
PubChem CID91231840
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid
SMILESCc1ccc(OCC(=O)O)c(C(=O)N(Cc2ccccc2)[N+](=O)[O-])c1
InChIInChI=1S/C17H16N2O6/c1-12-7-8-15(25-11-16(20)21)14(9-12)17(22)18(19(23)24)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeySBPFVAJXFZIWJN-UHFFFAOYSA-N
XLogP2.29
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[benzyl(nitro)carbamothioyl]-5-fluoro-4-methylphenoxy]acetic acid
CID 91397101
[2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetyl] 2-[2-[benzyl(nitro)carbamoyl]-4-cyano-5-fluorophenoxy]acetate
CID 91373900
2-[2-[benzyl(methoxy)carbamoyl]-5-chlorophenoxy]acetic acid
CID 91203522
2-(2-methoxycarbonyl-5-methylphenoxy)acetic acid
CID 99976230
N-benzyl-N-tert-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 891434
N-benzyl-2-(2-formyl-4-methylphenoxy)acetamide
CID 63325172
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
2-[4-benzoyl-2-(carboxymethoxy)-3-nitrophenoxy]acetic acid
CID 174755587
2-[2-ethoxy-4-[methyl-[(4-methylphenyl)methyl]carbamoyl]phenoxy]acetic acid
CID 119179457
N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide
CID 19165497
2-[2-[[3,5-bis(trifluoromethyl)phenyl]methylcarbamoyl]-5-methylphenoxy]acetic acid
CID 142035557
N-methyl-2-(4-methyl-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 8564408

Frequently Asked Questions

What is the IUPAC name of 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid?
The IUPAC name of 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid (CID 91231840) is 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid?
The canonical SMILES for 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid is Cc1ccc(OCC(=O)O)c(C(=O)N(Cc2ccccc2)[N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid?
The InChIKey is SBPFVAJXFZIWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-12-7-8-15(25-11-16(20)21)14(9-12)17(22)18(19(23)24)10-13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid?
2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid has a molecular weight of 344.32 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[benzyl(nitro)carbamoyl]-4-methylphenoxy]acetic acid is sourced from PubChem (CID 91231840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).