2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid

C17H16N2O6 — CID 150433580

IUPAC2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCC(=NOCc1ccc([N+](=O)[O-])cc1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C17H16N2O6/c1-12(14-3-2-4-16(9-14)24-11-17(20)21)18-25-10-13-5-7-15(8-6-13)19(22)23/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyHKHCCESPGSAQOH-UHFFFAOYSA-N
MW344.32 g/mol
LogP3.00
Rot. Bonds8

About 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid

2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid (PubChem CID 150433580) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
PubChem CID150433580
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid
SMILESCC(=NOCc1ccc([N+](=O)[O-])cc1)c1cccc(OCC(=O)O)c1
InChIInChI=1S/C17H16N2O6/c1-12(14-3-2-4-16(9-14)24-11-17(20)21)18-25-10-13-5-7-15(8-6-13)19(22)23/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyHKHCCESPGSAQOH-UHFFFAOYSA-N
XLogP3.00
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598
(4-nitrophenyl) 2-(3-acetylphenoxy)acetate
CID 7937392
2-[3-[(Z)-C-methyl-N-[[4-(phenoxymethyl)benzoyl]amino]carbonimidoyl]phenoxy]acetic acid
CID 8518059
2-[(E)-1-(3-hexadecoxyphenyl)ethylideneamino]oxyacetic acid
CID 10410632
N-[(4-nitrophenyl)methoxy]-1-(3-nitro-4-pyridin-2-ylsulfanylphenyl)ethanimine
CID 2818649
2-[3-[2-(5-nitro-2-pyridinyl)ethenyl]phenoxy]acetic acid
CID 126809089
2-[4-[[3-(4-nitrophenoxy)benzoyl]amino]phenoxy]acetic acid
CID 17172355
1-(3-methoxyphenyl)-2-(4-nitrophenoxy)ethanone
CID 898904
3-(C-methyl-N-phenylmethoxycarbonimidoyl)benzonitrile
CID 73433324
1-(1,3-benzodioxol-5-yl)ethanone;(E)-1-(1,3-benzodioxol-5-yl)-N-[(4-nitrophenyl)methoxy]ethanimine;O-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 172972387
2-[(4-nitrophenyl)methoxy]guanidine
CID 23036888
N'-[2-(4-nitrophenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134509

Frequently Asked Questions

What is the IUPAC name of 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid (CID 150433580) is 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid is CC(=NOCc1ccc([N+](=O)[O-])cc1)c1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid?
The InChIKey is HKHCCESPGSAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O6/c1-12(14-3-2-4-16(9-14)24-11-17(20)21)18-25-10-13-5-7-15(8-6-13)19(22)23/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid?
2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid has a molecular weight of 344.32 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[C-methyl-N-[(4-nitrophenyl)methoxy]carbonimidoyl]phenoxy]acetic acid is sourced from PubChem (CID 150433580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).