2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid

C17H17NO5 — CID 139703544

IUPAC2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid
SMILESCc1ccc(C)c(OCc2ccccc2C(C(=O)O)[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO5/c1-11-7-8-12(2)15(9-11)23-10-13-5-3-4-6-14(13)16(17(19)20)18(21)22/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyWVNQTBSSQKTTNI-UHFFFAOYSA-N
MW315.33 g/mol
LogP3.28
Rot. Bonds6

About 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid

2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid (PubChem CID 139703544) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid.

Molecular Properties

Compound Name2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid
PubChem CID139703544
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid
SMILESCc1ccc(C)c(OCc2ccccc2C(C(=O)O)[N+](=O)[O-])c1
InChIInChI=1S/C17H17NO5/c1-11-7-8-12(2)15(9-11)23-10-13-5-3-4-6-14(13)16(17(19)20)18(21)22/h3-9,16H,10H2,1-2H3,(H,19,20)
InChIKeyWVNQTBSSQKTTNI-UHFFFAOYSA-N
XLogP3.28
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]acetic acid
CID 139703547
1-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-1-methoxypropan-2-one
CID 123161205
2-[[2-(diiodomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113511
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfinylacetate
CID 18357827
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-N-methylbutanamide
CID 18357808
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-3-hydroxy-N-methylpropanamide
CID 67121861
methyl 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methylsulfonylacetate
CID 18357810
2-[[2-(dipropoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069161
2-[2-[2-[(2,5-dimethylphenoxy)methyl]phenoxy]phenyl]-2-methoxy-N-methylacetamide
CID 175139513
2-[[2-(dibutoxymethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 67069190
4-methyl-2-[(2-methylphenyl)methoxy]-1-nitrobenzene
CID 52542193
2-[[2-(bromomethyl)phenyl]methoxy]-1,4-dimethylbenzene
CID 90113514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid?
The IUPAC name of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid (CID 139703544) is 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid.
What is the SMILES notation for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid?
The canonical SMILES for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid is Cc1ccc(C)c(OCc2ccccc2C(C(=O)O)[N+](=O)[O-])c1.
What is the InChIKey of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid?
The InChIKey is WVNQTBSSQKTTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-11-7-8-12(2)15(9-11)23-10-13-5-3-4-6-14(13)16(17(19)20)18(21)22/h3-9,16H,10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid?
2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid has a molecular weight of 315.33 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-nitroacetic acid is sourced from PubChem (CID 139703544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).