2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid

C15H12N4O7 — CID 21370898

IUPAC2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O7/c20-15(21)9-26-12-4-1-10(2-5-12)8-16-17-13-6-3-11(18(22)23)7-14(13)19(24)25/h1-8,17H,9H2,(H,20,21)/b16-8+
InChIKeyXRXLWMPODPRXNC-LZYBPNLTSA-N
MW360.28 g/mol
LogP2.41
Rot. Bonds8

About 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 21370898) has the molecular formula C15H12N4O7 and a molecular weight of 360.28 g/mol. Its IUPAC name is 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID21370898
Molecular FormulaC15H12N4O7
Molecular Weight360.28 g/mol
Exact Mass360.07
IUPAC Name2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N4O7/c20-15(21)9-26-12-4-1-10(2-5-12)8-16-17-13-6-3-11(18(22)23)7-14(13)19(24)25/h1-8,17H,9H2,(H,20,21)/b16-8+
InChIKeyXRXLWMPODPRXNC-LZYBPNLTSA-N
XLogP2.41
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.28
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methylphenyl)acetamide
CID 126013868
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 126015283
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(E)-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]methylideneamino]-2,4-dinitroaniline
CID 171976349
[4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 94844462
4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 3280736
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
2-[[2-[(2,4-dinitrophenyl)hydrazinylidene]acetyl]amino]acetic acid
CID 71424197
ethyl 2-[5-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126214584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 21370898) is 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is XRXLWMPODPRXNC-LZYBPNLTSA-N. The full InChI is InChI=1S/C15H12N4O7/c20-15(21)9-26-12-4-1-10(2-5-12)8-16-17-13-6-3-11(18(22)23)7-14(13)19(24)25/h1-8,17H,9H2,(H,20,21)/b16-8+.
What are the key properties of 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 360.28 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 21370898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).