2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid

C14H12N2O5 — CID 59644634

IUPAC2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
SMILESNc1cc([N+](=O)[O-])ccc1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H12N2O5/c15-12-8-10(16(19)20)4-5-13(12)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7,15H2,(H,17,18)
InChIKeyBDIRHVVIIRHCHB-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.60
Rot. Bonds5

About 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid

2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid (PubChem CID 59644634) has the molecular formula C14H12N2O5 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
PubChem CID59644634
Molecular FormulaC14H12N2O5
Molecular Weight288.26 g/mol
Exact Mass288.07
IUPAC Name2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid
SMILESNc1cc([N+](=O)[O-])ccc1Oc1cccc(CC(=O)O)c1
InChIInChI=1S/C14H12N2O5/c15-12-8-10(16(19)20)4-5-13(12)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7,15H2,(H,17,18)
InChIKeyBDIRHVVIIRHCHB-UHFFFAOYSA-N
XLogP2.60
TPSA115.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-[3-(2-iodo-4-nitrophenoxy)phenyl]acetic acid
CID 66093714
2-(3-fluorophenoxy)-5-nitroaniline
CID 55079751
2-[3-(4-bromo-2-nitrophenoxy)phenyl]acetic acid
CID 61398093
5-nitro-2-[3-(trifluoromethyl)phenoxy]aniline
CID 62507654
2-[3-[(3-bromo-5-nitro-2-pyridinyl)oxy]phenyl]acetic acid
CID 79531149
2-(4-chloro-3-ethylphenoxy)-5-nitroaniline
CID 63458584
ethyl 2-[3-[2-[[methyl(2-phenylethyl)amino]methyl]-4-nitrophenoxy]phenyl]acetate
CID 66875351
2-(3,4-dimethylphenoxy)-5-nitroaniline
CID 62507482
2-(3,4-difluorophenoxy)-5-nitroaniline
CID 62506985
2-[3-(2-cyano-4-methylphenoxy)phenyl]acetic acid
CID 107931905
2-naphthalen-1-yloxy-5-nitroaniline
CID 62508135
3-(5-nitro-2-phenoxyphenyl)-2-oxopropanoic acid
CID 134869534

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?
The IUPAC name of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid (CID 59644634) is 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?
The canonical SMILES for 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid is Nc1cc([N+](=O)[O-])ccc1Oc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?
The InChIKey is BDIRHVVIIRHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O5/c15-12-8-10(16(19)20)4-5-13(12)21-11-3-1-2-9(6-11)7-14(17)18/h1-6,8H,7,15H2,(H,17,18).
What are the key properties of 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid?
2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid has a molecular weight of 288.26 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-4-nitrophenoxy)phenyl]acetic acid is sourced from PubChem (CID 59644634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).